Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate

CAS 27676-62-6 · C₄₈H₆₉N₃O₆ · MW 784.1 g/mol

About Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate

Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate is a chemical compound registered under number CAS 27676-62-6, with the molecular formula C₄₈H₆₉N₃O₆, and a molar mass of 784.1 g/mol.

The molecule contains 126 atoms connected by 129 chemical bonds. The full systematic IUPAC name of this compound is 1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione. 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 = 12.8 (positive value, a lipophilic compound), polar surface area PSA = 122 Å², 3 donors and 6 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	C₄₈H₆₉N₃O₆
Molar mass	784.1 g/mol
IUPAC	1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILES	`CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN2C(=O)N(C(=O)N(C2=O)CC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)CC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C`
InChIKey	`VNQNXQYZMPJLQX-UHFFFAOYSA-N`
logP (XLogP3)	12.8
PSA	122 Å²
HBD / HBA	3 / 6
PubChem CID	CID 93115 ↗

Scientific literature

Brak articles naukowych dla CAS 27676-62-6 w PubMed / OpenAlex / Semantic Scholar.

Synonyms

27676-62-6 · Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate · Plastic additive 6 · EINECS 248-597-9 · 680V3MP8YT · 1,3,5-Tris(3,5-di-tert-butyl-4-hydroxybenzyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione · EC 248-597-9 · PLASTIC ADDITIVE 6 [USP-RS] · 1,3,5-tris(3,5-di-tert-butyl-4-hydroxybenzyl)-s-triazine-2,4,6(1h,3h,5h)-trione · s-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(3,5-di-tert-butyl-4-hydroxybenzyl)- · 1,3,5-tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate · 1,3,5-TRI(3,5-DI-TERT-BUTYL-4-HYDROXYBENZYL) ISOCYANURATE · 1,3,5-TRIS(4-HYDROXY-3,5-DI-TERT-BUTYLBENZYL)CYANURIC ACID · PLASTIC ADDITIVE 6 (USP-RS) · 1,3,5-TRIS(3,5-DI-TERT-BUTYL-4-HYDROXYBENZYL)-S-TRIAZINETRIONE

Data sources

📊 PubChem CID 93115 — NIH
🔬 NIST WebBook — spectroscopy
🌐 Wikidata
💊 ChEMBL — bioactivity

Related molecules

Pentane (CAS 109-66-0) CAS 109-66-0 · C5H12 Alprazolam (CAS 28981-97-7) CAS 28981-97-7 · C17H13ClN4 Theophylline; 1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS 58-55-9) CAS 58-55-9 · C7H8N4O2 n-hexane (CAS 110-54-3) CAS 110-54-3 · C6H14 Phenyl glycidyl ether (CAS 122-60-1) CAS 122-60-1 · C9H10O2 1,3,5-tris(oxiranylmethyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione (CAS 2451-62-9) CAS 2451-62-9 · C12H15N3O6

📜 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/93115
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

Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate (CAS 27676-62-6), C48H69N3O6 - 3D ball-and-stick molecular model, engraved element symbols (C H N O), MolGod STL preview

MG-STL-27676-62-6-ENGRAVED · 1,480,434 △ · 71 MB · SHA-256 e4cf5659954afd79

Download 3D model · ENGRAVED · C H N O

Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate (CAS 27676-62-6), C48H69N3O6 - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-27676-62-6-NORMAL · 53,856 △ · 3 MB · SHA-256 2e8df3f1c80bb8a4

Download 3D model

Model: Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate · 27676-62-6
InChIKey: VNQNXQYZMPJLQX-UHFFFAOYSA-N
License: CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution: MolGod Scientific — Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate (CAS 27676-62-6)
License & provenance record: Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate (CAS 27676-62-6) →
MolGod molecule record: Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate →
Source data: PubChem CID 93115 ↗
Model information: STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL): 2e8df3f1c80bb8a4a5bc791edacb15b018642c8b7a46c18e652ed05604ddc29f
MD5 (STL): 2a397c674b6a261d30b6e00c9396423e
Model identifier: MG-STL-27676-62-6
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 N O · (71 MB)

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