5,6,11,12-tetrakis(bromanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene

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/C16H12Br4/c17-13-9-1-2-10(14(13)18)7-8-12-4-3-11(6-5-9)15(19)16(12)20/h1-4H,5-8H2, and canonical SMILES descriptor[cheminf_000007]: Brc1c2CCc3ccc(CCc(c1Br)cc2)c(c3Br)Br, and by the IUPAC name[cheminf_000107]: 5,6,11,12-tetrabromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene.

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-25375

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0000470 | mass spectrometry (MS)

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

本数据集对应一个与分子(molecule)[CHEBI_25367]相关联的物理化学实体(physical chemical entity)[CHEBI_24431]。
该分子[CHEBI_25367]可通过以下结构描述符(structural descriptors)[cheminf_000085]进行表征：
InChI描述符(InChI descriptor)[cheminf_000113]：InChI=1S/C16H12Br4/c17-13-9-1-2-10(14(13)18)7-8-12-4-3-11(6-5-9)15(19)16(12)20/h1-4H,5-8H2，以及标准SMILES描述符(canonical SMILES descriptor)[cheminf_000007]：Brc1c2CCc3ccc(CCc(c1Br)cc2)c(c3Br)Br，其IUPAC命名(IUPAC name)[cheminf_000107]为：5,6,11,12-四溴三环[8.2.2.24,7]十六碳-1(12),4,6,10,13,15-六烯。

该物理化学实体[CHEBI_24431]包含一种组分溶剂(component solvent)[CHEBI_46787]，其可通过标准SMILES描述符[cheminf_000007]表征：

该物理化学实体[CHEBI_24431]在研究数据存储库chemotion（www.chemotion-repository.net，https://doi.org/10.25504/FAIRsharing.iagXcR）中注册的样本编号为：CRS-25375。

该物理化学实体[CHEBI_24431]可通过以下物理描述符(physical descriptors)[CHEMINF_000025]进行表征：
熔点描述符(melting point descriptor)[CHEMINF_000256]：
沸点描述符(boiling point descriptor)[CHEMINF_000257]：
折射率描述符(refractive index descriptor)[CHEMINF_000253]：

该物理化学实体[CHEBI_24431]还可通过以下检测实验(assays)[OBI:0000070][CHMO:0001133]表征：
CHMO:0000593 | 1H核磁共振波谱法(1H nuclear magnetic resonance spectroscopy, 1H NMR)
CHMO:0000595 | 13C核磁共振波谱法(13C nuclear magnetic resonance spectroscopy, 13C NMR)
CHMO:0000470 | 质谱法(mass spectrometry, MS)
CHMO:0000630 | 红外吸收光谱法(infrared absorption spectroscopy, IR)

该物理化学实体[CHEBI_24431]已被存入卡尔斯鲁厄理工学院(Karlsruhe Institute of Technology, KIT)的分子档案库，其样本编号为：

所用本体包括：
CHEBI：生物感兴趣化学实体本体(Chemical Entities of Biological Interest)
CHEMINF：化学信息本体(chemical information ontology，即用于描述化学实体的信息实体本体)
CHMO：化学方法本体(Chemical Methods Ontology)
OBI：生物调查本体(Ontology for Biomedical Investigations)