benzene-1,3,5-triyl tris(4-azido-2,3,5,6-tetrafluorobenzoate)

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C27H3F12N9O6/c28-10-7(11(29)17(35)22(16(10)34)43-46-40)25(49)52-4-1-5(53-26(50)8-12(30)18(36)23(44-47-41)19(37)13(8)31)3-6(2-4)54-27(51)9-14(32)20(38)24(45-48-42)21(39)15(9)33/h1-3H, and canonical SMILES descriptor[cheminf_000007]: O=C(c1c(F)c(F)c(c(c1F)F)N=[N+]=[N-])Oc1cc(OC(=O)c2c(F)c(F)c(c(c2F)F)N=[N+]=[N-])cc(c1)OC(=O)c1c(F)c(F)c(c(c1F)F)N=[N+]=[N-], and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-32831 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 151.0 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000480 | electron ionisation mass spectrometry (EI-MS) CHMO:0000498 | high-resolution mass spectrometry (HRMS) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000604 | heteronuclear single quantum coherence (HSQC) CHMO:0000601 | heteronuclear multiple bond coherence (HMBC) CHMO:0000630 | infrared absorption spectroscopy (IR) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations

本数据集对应一个关联于分子（molecule, CHEBI_25367）的物理化学实体（physical chemical entity, CHEBI_24431）。该分子可通过以下结构描述符（structural descriptors, cheminf_000085）进行表征：
1. InChI描述符（InChI descriptor, cheminf_000113）：InChI=1S/C27H3F12N9O6/c28-10-7(11(29)17(35)22(16(10)34)43-46-40)25(49)52-4-1-5(53-26(50)8-12(30)18(36)23(44-47-41)19(37)13(8)31)3-6(2-4)54-27(51)9-14(32)20(38)24(45-48-42)21(39)15(9)33/h1-3H,
2. 标准SMILES描述符（canonical SMILES descriptor, cheminf_000007）：O=C(c1c(F)c(F)c(c(c1F)F)N=[N+]=[N-])Oc1cc(OC(=O)c2c(F)c(F)c(c(c2F)F)N=[N+]=[N-])cc(c1)OC(=O)c1c(F)c(F)c(c(c1F)F)N=[N+]=[N-]，
同时可通过其IUPAC名称（IUPAC name, cheminf_000107）进行标识。

该物理化学实体包含溶剂组分（component solvent, CHEBI_46787），其标准SMILES描述符未提供具体内容。

该物理化学实体在研究数据仓储chemotion（www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR）中注册的样本ID为：CRS-32831。

该物理化学实体可通过以下物理描述符（physical descriptors, CHEMINF_000025）表征：
- 熔点描述符（Melting point descriptor, CHEMINF_000256）：151.0 (°C)
- 沸点描述符（Boiling point descriptor, CHEMINF_000257）：未提供具体数值
- 折射率描述符（Refractive index descriptor, CHEMINF_000253）：未提供具体数值

该物理化学实体还可通过以下检测分析方法[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000480 | 电子电离质谱法（electron ionisation mass spectrometry, EI-MS）
CHMO:0000498 | 高分辨质谱法（high-resolution mass spectrometry, HRMS）
CHMO:0000593 | 1H核磁共振波谱法（1H nuclear magnetic resonance spectroscopy, 1H NMR）
CHMO:0000597 | 19F核磁共振波谱法（19F NMR）
CHMO:0000595 | 13C核磁共振波谱法（13C NMR）
CHMO:0000604 | 异核单量子相干谱（heteronuclear single quantum coherence, HSQC）
CHMO:0000601 | 异核多键相干谱（heteronuclear multiple bond coherence, HMBC）
CHMO:0000630 | 红外吸收光谱法（infrared absorption spectroscopy, IR）

该物理化学实体已被存入卡尔斯鲁厄理工学院（Karlsruhe Institute of Technology, KIT）的分子档案库，此处样本ID存在格式疏漏。本数据集所用本体包括：
CHEBI：化学生物兴趣实体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（用于描述化学实体相关信息实体的本体）
CHMO：化学方法本体（Chemical Methods Ontology）
OBI：生物调查本体（Ontology for Biomedical Investigations）