Hexaphenoxycyclotriphosphazene

Name: Hexaphenoxycyclotriphosphazene (CAS 1184-10-7) ——完整化学数据集
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 1184-10-7 · C₃₆H₃₀N₃O₆P₃ · MW 693.6 g/mol

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二维结构

关于 Hexaphenoxycyclotriphosphazene

Hexaphenoxycyclotriphosphazene 是一种化学品，登记号为 CAS 1184-10-7，分子式为 C₃₆H₃₀N₃O₆P₃，摩尔质量为 693.6 g/mol。

该分子包含 78 个原子，通过 84 个化学键连接。该化合物的完整系统 IUPAC 名称为 2,2,4,4,6,6-hexaphenoxy-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene。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 = 11.7 (正值，亲脂性化合物)，极性表面积 PSA = 92.5 Å²，0 个氢键供体和 9 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	C₃₆H₃₀N₃O₆P₃
Molar mass	693.6 g/mol
IUPAC	2,2,4,4,6,6-hexaphenoxy-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene
SMILES	`C1=CC=C(C=C1)OP2(=NP(=NP(=N2)(OC3=CC=CC=C3)OC4=CC=CC=C4)(OC5=CC=CC=C5)OC6=CC=CC=C6)OC7=CC=CC=C7`
InChIKey	`RNFJDJUURJAICM-UHFFFAOYSA-N`
logP (XLogP3)	11.7
PSA	92.5 Å²
HBD / HBA	0 / 9
PubChem CID	CID 136917 ↗

科学文献

Brak articles naukowych dla CAS 1184-10-7 w PubMed / OpenAlex / Semantic Scholar.

同义词

Hexaphenoxycyclotriphosphazene · 1184-10-7 · 2lambda5,4lambda5,6lambda5-1,3,5,2,4,6-Triazatriphosphorine, 2,2,4,4,6,6-hexaphenoxy- · 2.lambda.5,4.lambda.5,6.lambda.5-1,3,5,2,4,6-Triazatriphosphorine, 2,2,4,4,6,6-hexaphenoxy- · RefChem:787431 · DTXCID8074601 · 482-200-1 · PHENOXYCYCLOPOSPHAZENE · Hexaphenoxycyclotriphosphazatriene · MFCD00183774 · NSC117810 · 2,2,4,4,6,6-hexaphenoxy-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene · 2,2,4,4,6,6-hexaphenoxy-1,3,5,2lambda~5~,4lambda~5~,6lambda~5~-triazatriphosphinine · NSC-117810 · SY055946

数据来源

📊 PubChem CID 136917 — NIH
🔬 NIST WebBook — 光谱
🌐 Wikidata
💊 ChEMBL — 生物活性

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📜 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/136917
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

Hexaphenoxycyclotriphosphazene (CAS 1184-10-7), C36H30N3O6P3 - 3D ball-and-stick molecular model, engraved element symbols (C H N O P), MolGod STL preview

MG-STL-1184-10-7-ENGRAVED · 1,056,966 △ · 50 MB · SHA-256 675a3dbbd02e5b4b

下载 3D 模型 · ENGRAVED · C H N O P

Hexaphenoxycyclotriphosphazene (CAS 1184-10-7), C36H30N3O6P3 - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-1184-10-7-NORMAL · 35,040 △ · 2 MB · SHA-256 cf3ea499ec46d941

下载 3D 模型

模型: Hexaphenoxycyclotriphosphazene · 1184-10-7
InChIKey: RNFJDJUURJAICM-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 — Hexaphenoxycyclotriphosphazene (CAS 1184-10-7)
许可与来源记录: Hexaphenoxycyclotriphosphazene (CAS 1184-10-7) →
MolGod 分子记录: Hexaphenoxycyclotriphosphazene →
源数据: PubChem CID 136917 ↗
模型信息: 由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL): cf3ea499ec46d94184249eb202569f7dd0a69ef0fd219305964bd4eb9ef8385d
MD5 (STL): ced3543877f4ef266d836d65cbcbaf60
模型标识符: MG-STL-1184-10-7
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 (2 MB)📄 下载 3D 模型 · ENGRAVED · C H N O P · (50 MB)

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