3,6-bis[3,5-bis(methyl)phenyl]benzene-1,2-dicarbonitrile

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/C24H20N2/c1-15-7-16(2)10-19(9-15)21-5-6-22(24(14-26)23(21)13-25)20-11-17(3)8-18(4)12-20/h5-12H,1-4H3, and canonical SMILES descriptor[cheminf_000007]: N#Cc1c(C#N)c(ccc1c1cc(C)cc(c1)C)c1cc(C)cc(c1)C, 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-28027

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 210.4 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

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

CHMO:0000630 | infrared absorption spectroscopy (IR)

CHMO:0000470 | mass spectrometry (MS)

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

这是一个与分子（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 descriptor）[cheminf_000085]进行描述：
InChI描述符（InChI descriptor）[cheminf_000113]：InChI=1S/C24H20N2/c1-15-7-16(2)10-19(9-15)21-5-6-22(24(14-26)23(21)13-25)20-11-17(3)8-18(4)12-20/h5-12H,1-4H3,
以及规范SMILES描述符（canonical SMILES descriptor）[cheminf_000007]：N#Cc1c(C#N)c(ccc1c1cc(C)cc(c1)C)c1cc(C)cc(c1)C,
以及IUPAC名称（IUPAC name）[cheminf_000107]：.

该物理化学实体[CHEBI_24431]含有一个组分溶剂（component solvent）[CHEBI_46787]，其可通过规范SMILES描述符[cheminf_000007]描述：

该物理化学实体[CHEBI_24431]在研究数据仓库chemotion（www.chemotion-repository.net，https://doi.org/10.25504/FAIRsharing.iagXcR）中注册的样本ID如下：CRS-28027

该物理化学实体[CHEBI_24431]可通过以下物理描述符（physical descriptor）[CHEMINF_000025]进行描述：
熔点描述符（melting point descriptor）[CHEMINF_000256]：210.4（°C）
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]可通过以下实验分析（assay）[OBI:0000070][CHMO:0001133]进一步描述：

CHMO:0000593 | 质子核磁共振波谱法（1H nuclear magnetic resonance spectroscopy，1H NMR）

CHMO:0000595 | 碳-13核磁共振波谱法（13C nuclear magnetic resonance spectroscopy，13C NMR）

CHMO:0001146 | 质子-碳-13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）

该物理化学实体[CHEBI_24431]已存档至卡尔斯鲁厄理工学院（Karlsruhe Institute of Technology，KIT）的分子档案库，其样本ID如下：

使用的本体：
CHEBI - 生物相关化学实体（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 - 生物医学研究本体（Ontology for Biomedical Investigations）