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

Name: 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) ——完整化学数据集
Creator: MolGod.org
License: https://molgod.org/copyright/#data

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

模型视图

3D球棍模型
3D骨架模型
3D空间填充模型
二维结构

关于 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 是一种化学品，登记号为 CAS 1333127-74-4，分子式为 C₆₆H₄₂O₁₂，摩尔质量为 1027.0 g/mol。

该分子包含 120 个原子，通过 129 个化学键连接。该化合物的完整系统 IUPAC 名称为 5-[4-[4-[3,5-bis[4-[4-(3,5-dicarboxyphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylic acid。上方的交互式 3D 模型可查看原子的空间排列——您可以用鼠标旋转、用滚轮缩放，并在骨架 / 球棍 (Ball & Stick) / 空间填充 (Space Fill) 显示模式之间切换。

在理化性质方面，分配系数 logP = 13.7 (正值，亲脂性化合物)，极性表面积 PSA = 224 Å²，6 个氢键供体和 12 个氢键受体。这些参数对于评估生物利用度以及与生物分子的相互作用至关重要。

该化合物的化学数据来自 PubChem（NIH NLM NCBI），全球最大的化学数据库之一。所有信息均自动更新，并附有符合 CLP 法规（EC 1272/2008）的 GHS 危险说明翻译。交互式3D模型和查看器图像受版权保护（© MolGod.org）——使用条款：molgod.org/copyright/。

理化性质

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 ↗

科学文献

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

同义词

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) ...

数据来源

📊 PubChem CID 101962344 — NIH
🔬 NIST WebBook — 光谱
💊 ChEMBL — 生物活性

📜 许可与来源PREDICTED 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

下载 3D 模型 · ENGRAVED · C H O

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

下载 3D 模型

模型: 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
许可协议: CC BY-SA 4.0 International (来源权利未确定 — 尚未授予)
署名: 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)
许可与来源记录: 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 分子记录: 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 →
源数据: PubChem CID 101962344 ↗
模型信息: 由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL): ae48d1723ca71ff59926d4d4dba5a666fb1007681a14c32b2e9bb12d85f747b1
MD5 (STL): 5b3b305f90340868b0b4789bbd8e73a4
模型标识符: MG-STL-1333127-74-4
转换: MolGod Scientific 球棍模型网格
更改: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: 尚未发布

📄 下载 3D 模型 (3 MB)📄 下载 3D 模型 · ENGRAVED · C H O · (81 MB)

本许可适用于 MolGod 创建的 STL 网格，不自动适用于第三方源材料。