1,4-bis[2-(4-methylphenyl)ethynyl]benzene

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/C24H18/c1-19-3-7-21(8-4-19)11-13-23-15-17-24(18-16-23)14-12-22-9-5-20(2)6-10-22/h3-10,15-18H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: Cc1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccc(cc1)C, and by the IUPAC name[cheminf_000107]: 1,4-bis[2-(4-methylphenyl)ethynyl]benzene.

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-54527

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 219.6 (°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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

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

CHMO:0000630 | infrared absorption spectroscopy (IR)

CHMO:0000470 | mass spectrometry (MS)

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

本数据集涉及一个与分子（molecule[CHEBI_25367]）相关联的物理化学实体（physical chemical entity[CHEBI_24431]）。
该分子（molecule[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/C24H18/c1-19-3-7-21(8-4-19)11-13-23-15-17-24(18-16-23)14-12-22-9-5-20(2)6-10-22/h3-10,15-18H,1-2H3
规范化SMILES描述符（canonical SMILES descriptor[cheminf_000007]）：Cc1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccc(cc1)C
IUPAC命名（IUPAC name[cheminf_000107]）：1,4-双[2-(4-甲基苯基)乙炔基]苯。
该物理化学实体（physical chemical entity[CHEBI_24431]）包含组分溶剂（component solvent[CHEBI_46787]），该溶剂可通过规范化SMILES描述符（canonical SMILES descriptor[cheminf_000007]）表征：
该物理化学实体（physical chemical entity[CHEBI_24431]）在研究数据存储库chemotion（网址：www.chemotion-repository.net，DOI：https://doi.org/10.25504/FAIRsharing.iagXcR）中注册的样本编号为：CRS-54527
该物理化学实体（physical chemical entity[CHEBI_24431]）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]）：219.6 ℃
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（physical chemical entity[CHEBI_24431]）还可通过以下分析测试方法[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000593 | 氢核磁共振波谱法（1H nuclear magnetic resonance spectroscopy，1H NMR）
CHMO:0001146 | 氢-碳异核单量子相干谱（1H--13C heteronuclear single quantum coherence，1H-13C HSQC）
CHMO:0000630 | 红外吸收光谱法（infrared absorption spectroscopy，IR）
CHMO:0000470 | 质谱法（mass spectrometry，MS）
CHMO:0000595 | 碳核磁共振波谱法（13C nuclear magnetic resonance spectroscopy，13C NMR）
该物理化学实体（physical chemical entity[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：
所用本体如下：
CHEBI - 生物感兴趣的化学实体（Chemical Entities of Biological Interest）
CHEMINF - 化学信息本体（chemical information ontology，即关于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）