5'''-(3'',5''-Dicarboxy[1,1':4',1''-terphenyl]-4-YL)[1,1':4',1'':4'',1''':3''',1'''':4'''',1''''':4''''',1''''''-septiphenyl]-3,3'''''',5,5''''''-tetracarboxylic acid

CAS 1333127-74-4 · C₆₆H₄₂O₁₂ · MW 1027.0 g/mol

Model views

ball-and-stick 3D model
skeletal 3D model
space-filling 3D model
2D structure

About 5'''-(3'',5''-Dicarboxy[1,1':4',1''-terphenyl]-4-YL)[1,1':4',1'':4'',1''':3''',1'''':4'''',1''''':4''''',1''''''-septiphenyl]-3,3'''''',5,5''''''-tetracarboxylic acid

5'''-(3'',5''-Dicarboxy[1,1':4',1''-terphenyl]-4-YL)[1,1':4',1'':4'',1''':3''',1'''':4'''',1''''':4''''',1''''''-septiphenyl]-3,3'''''',5,5''''''-tetracarboxylic acid is a chemical compound registered under number CAS 1333127-74-4, with the molecular formula C₆₆H₄₂O₁₂, and a molar mass of 1027.0 g/mol.

The molecule contains 120 atoms connected by 129 chemical bonds. The full systematic IUPAC name of this compound is 5-[4-[4-[3,5-bis[4-[4-(3,5-dicarboxyphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylic acid. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, the partition coefficient logP = 13.7 (positive value, a lipophilic compound), polar surface area PSA = 224 Å², 6 donors and 12 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties

Molecular formula	C₆₆H₄₂O₁₂
Molar mass	1027.0 g/mol
IUPAC	5-[4-[4-[3,5-bis[4-[4-(3,5-dicarboxyphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylic acid
SMILES	`C1=CC(=CC=C1C2=CC=C(C=C2)C3=CC(=CC(=C3)C(=O)O)C(=O)O)C4=CC(=CC(=C4)C5=CC=C(C=C5)C6=CC=C(C=C6)C7=CC(=CC(=C7)C(=O)O)C(=O)O)C8=CC=C(C=C8)C9=CC=C(C=C9)C1=CC(=CC(=C1)C(=O)O)C(=O)O`
InChIKey	`NFSVNVMPPWZNFD-UHFFFAOYSA-N`
logP (XLogP3)	13.7
PSA	224 Å²
HBD / HBA	6 / 12
PubChem CID	CID 101962344 ↗

Scientific literature

Brak articles naukowych dla CAS 1333127-74-4 w PubMed / OpenAlex / Semantic Scholar.

Synonyms

1333127-74-4 · 5,5',5''-[1,3,5-Benzenetriyltris(4,4'-biphenylylene)]tris(1,3-benzenedicarboxylic acid) · MFCD32667008 · SCHEMBL18604547 · CS-0142605 · E81781 · F851356 · 1,3,5-tris(3,5-dicarboxylate-p-biphenylene)benzene · 5`` '-(3' ', 5' '-dicarboxy [1,1': 4 ', 1' '-terphenyl] -4-yl) ...

Data sources

📊 PubChem CID 101962344 — NIH
🔬 NIST WebBook — spectroscopy
💊 ChEMBL — bioactivity

Related molecules

Bis(2-ethylhexyl) phthalate (CAS 117-81-7) CAS 117-81-7 · C24H38O4 Dopamine (CAS 51-61-6) CAS 51-61-6 · C8H11NO2 Theophylline; 1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS 58-55-9) CAS 58-55-9 · C7H8N4O2 Naphthalene (CAS 91-20-3) CAS 91-20-3 · C10H8 Paracetamol (acetaminophen) (CAS 103-90-2) CAS 103-90-2 · C8H9NO2 Benomyl (CAS 17804-35-2) CAS 17804-35-2 · C14H18N4O3

📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1

PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

Methods and references

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/101962344
Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)

ENGRAVEDNORMAL

5'''-(3'',5''-Dicarboxy[1,1':4',1''-terphenyl]-4-YL)[1,1':4',1'':4'',1''':3''',1'''':4'''',1''''':4''''',1''''''-septiphenyl]-3,3'''''',5,5''''''-tetracarboxylic acid (CAS 1333127-74-4), C66H42O12 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL preview

MG-STL-1333127-74-4-ENGRAVED · 1,700,478 △ · 81 MB · SHA-256 ddbaa838abac531b

Download 3D model · ENGRAVED · C H O

MG-STL-1333127-74-4-NORMAL · 54,240 △ · 3 MB · SHA-256 ae48d1723ca71ff5

Download 3D model

Model: 5'''-(3'',5''-Dicarboxy[1,1':4',1''-terphenyl]-4-YL)[1,1':4',1'':4'',1''':3''',1'''':4'''',1''''':4''''',1''''''-septiphenyl]-3,3'''''',5,5''''''-tetracarboxylic acid · 1333127-74-4
InChIKey: NFSVNVMPPWZNFD-UHFFFAOYSA-N
License: CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution: MolGod Scientific — 5'''-(3'',5''-Dicarboxy[1,1':4',1''-terphenyl]-4-YL)[1,1':4',1'':4'',1''':3''',1'''':4'''',1''''':4''''',1''''''-septiphenyl]-3,3'''''',5,5''''''-tetracarboxylic acid (CAS 1333127-74-4)
License & provenance record: 5'''-(3'',5''-Dicarboxy[1,1':4',1''-terphenyl]-4-YL)[1,1':4',1'':4'',1''':3''',1'''':4'''',1''''':4''''',1''''''-septiphenyl]-3,3'''''',5,5''''''-tetracarboxylic acid (CAS 1333127-74-4) →
MolGod molecule record: 5'''-(3'',5''-Dicarboxy[1,1':4',1''-terphenyl]-4-YL)[1,1':4',1'':4'',1''':3''',1'''':4'''',1''''':4''''',1''''''-septiphenyl]-3,3'''''',5,5''''''-tetracarboxylic acid →
Source data: PubChem CID 101962344 ↗
Model information: STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL): ae48d1723ca71ff59926d4d4dba5a666fb1007681a14c32b2e9bb12d85f747b1
MD5 (STL): 5b3b305f90340868b0b4789bbd8e73a4
Model identifier: MG-STL-1333127-74-4
Transformation: MolGod Scientific ball-and-stick mesh
Changes: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: not published yet

📄 Download 3D model (3 MB)📄 Download 3D model · ENGRAVED · C H O · (81 MB)

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.