4-((E)-Azo-2',6'-difluorophenyl)-16-bromo[2.2]paracyclophane

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/C22H17BrF2N2/c23-18-12-14-4-8-16(18)9-5-15-7-11-17(10-6-14)21(13-15)26-27-22-19(24)2-1-3-20(22)25/h1-4,7-8,11-13H,5-6,9-10H2/b27-26+, and canonical SMILES descriptor[cheminf_000007]: Fc1cccc(c1/N=N/c1cc2ccc1CCc1ccc(CC2)c(c1)Br)F, 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-26114

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)

CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)

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

本数据集对应一种与某分子（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/C22H17BrF2N2/c23-18-12-14-4-8-16(18)9-5-15-7-11-17(10-6-14)21(13-15)26-27-22-19(24)2-1-3-20(22)25/h1-4,7-8,11-13H,5-6,9-10H2/b27-26+；标准SMILES描述符（canonical SMILES descriptor[cheminf_000007]）：Fc1cccc(c1/N=N/c1cc2ccc1CCc1ccc(CC2)c(c1)Br)F；以及IUPAC命名（IUPAC name[cheminf_000107]）：无内容。
该物理化学实体（CHEBI_24431）包含一种溶剂组分（component solvent[CHEBI_46787]），其通过标准SMILES描述符（cheminf_000007）表征为：
该物理化学实体（CHEBI_24431）在科研数据仓储chemotion（网址：www.chemotion-repository.net，DOI：10.25504/FAIRsharing.iagXcR）中注册的样本编号为：CRS-26114。
该物理化学实体（CHEBI_24431）可通过以下物理描述符（CHEMINF_000025）进行表征：
熔点描述符（CHEMINF_000256）：无数据；
沸点描述符（CHEMINF_000257）：无数据；
折射率描述符（CHEMINF_000253）：无数据。
该物理化学实体（CHEBI_24431）还可通过以下检测实验进行表征，关联本体术语为OBI:0000070、CHMO:0001133：
CHMO:0000593 | 1H核磁共振波谱法（1H NMR）
CHMO:0000595 | 13C核磁共振波谱法（13C NMR）
CHMO:0000470 | 质谱法（MS）
CHMO:0000630 | 红外吸收光谱法（IR）
CHMO:0001146 | 1H-13C异核单量子相干谱（1H-13C HSQC）
CHMO:0000597 | 19F核磁共振波谱法（19F NMR）
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，对应的样本编号为：
所用本体包括：
CHEBI：生物感兴趣化学实体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（用于描述化学实体的信息实体）
CHMO：化学方法本体（Chemical Methods Ontology）
OBI：生物调查本体（Ontology for Biomedical Investigations）