4-(1-phenylpyrrol-2-yl)benzonitrile

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/C17H12N2/c18-13-14-8-10-15(11-9-14)17-7-4-12-19(17)16-5-2-1-3-6-16/h1-12H, and canonical SMILES descriptor[cheminf_000007]: N#Cc1ccc(cc1)c1cccn1c1ccccc1, and by the IUPAC name[cheminf_000107]: 4-(1-phenylpyrrol-2-yl)benzonitrile.

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-48790

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:0000498 | high-resolution mass spectrometry (HRMS)

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000592 | one-dimensional nuclear magnetic resonance spectroscopy (1D 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

本条目描述的是一个与分子[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[cheminf_000113]：InChI=1S/C17H12N2/c18-13-14-8-10-15(11-9-14)17-7-4-12-19(17)16-5-2-1-3-6-16/h1-12H；
标准SMILES描述符[cheminf_000007]：N#Cc1ccc(cc1)c1cccn1c1ccccc1；
以及IUPAC命名[cheminf_000107]：4-(1-苯基吡咯-2-基)苯甲腈。

该物理化学实体[CHEBI_24431]包含组分溶剂（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]在科研数据仓储chemotion（www.chemotion-repository.net，https://doi.org/10.25504/FAIRsharing.iagXcR）中注册的样本编号为：CRS-48790。

该物理化学实体[CHEBI_24431]可通过以下物理描述符[CHEMINF_000025]表征：
熔点描述符[CHEMINF_000256]：
沸点描述符[CHEMINF_000257]：
折射率描述符[CHEMINF_000253]：

该物理化学实体[CHEBI_24431]还可通过以下分析检测方法[OBI:0000070][CHMO:0001133]表征：
CHMO:0000498 | 高分辨质谱法（HRMS）
CHMO:0000593 | 氢谱核磁共振波谱法（¹H NMR）
CHMO:0000592 | 一维核磁共振波谱法（1D 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，其样本编号为：

所用本体：
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 - 生物医学调查本体（Ontology for Biomedical Investigations）