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

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

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3D模型Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate，CAS 27676-62-6，分子式C48H69N3O6, 摩尔质量 784.1 g/mol

模型视图

  • Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate (CAS 27676-62-6) – 3D球棍模型, MolGod Viewer
    3D球棍模型
  • Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate (CAS 27676-62-6) – 3D骨架模型, MolGod Viewer
    3D骨架模型
  • Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate (CAS 27676-62-6) – 3D空间填充模型, MolGod Viewer
    3D空间填充模型
  • Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate (CAS 27676-62-6) – 二维结构, MolGod Viewer
    二维结构

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

Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate 是一种化学品，登记号为 CAS 27676-62-6，分子式为 C48H69N3O6，摩尔质量为 784.1 g/mol。

该分子包含 126 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 1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione。 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 = 12.8 (正值，亲脂性化合物)，极性表面积 PSA = 122 Ų，3 个氢键供体和 6 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 formulaC48H69N3O6
Molar mass784.1 g/mol
IUPAC1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(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
InChIKeyVNQNXQYZMPJLQX-UHFFFAOYSA-N
logP (XLogP3)12.8
PSA122 Ų
HBD / HBA3 / 6
PubChem CIDCID 93115 ↗
科学文献

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

同义词
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
数据来源
相关分子
📜 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
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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)
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下载图片

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

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

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

下载 3D 模型

模型
Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate · 27676-62-6
InChIKey
VNQNXQYZMPJLQX-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 — Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate (CAS 27676-62-6)
许可与来源记录
Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate (CAS 27676-62-6) →
MolGod 分子记录
Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate →
源数据
PubChem CID 93115 ↗
模型信息
由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL)
2e8df3f1c80bb8a4a5bc791edacb15b018642c8b7a46c18e652ed05604ddc29f
MD5 (STL)
2a397c674b6a261d30b6e00c9396423e
模型标识符
MG-STL-27676-62-6
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.
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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。

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