4,16-Di-(4'-pyridyl)[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/C26H22N2/c1-5-21-8-4-20-2-6-22(26(18-20)24-11-15-28-16-12-24)7-3-19(1)17-25(21)23-9-13-27-14-10-23/h1-2,5-6,9-18H,3-4,7-8H2, and canonical SMILES descriptor[cheminf_000007]: n1ccc(cc1)c1cc2CCc3ccc(CCc1cc2)cc3c1ccncc1, and by the IUPAC name[cheminf_000107]: 4-(11-pyridin-4-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)pyridine.

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-20957

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

本实体为与某分子[CHEBI_25367]相关联的物理化学实体[CHEBI_24431]。
该分子[CHEBI_25367]可通过以下结构描述符[cheminf_000085]进行表征：
InChI描述符[cheminf_000113]：InChI=1S/C26H22N2/c1-5-21-8-4-20-2-6-22(26(18-20)24-11-15-28-16-12-24)7-3-19(1)17-25(21)23-9-13-27-14-10-23/h1-2,5-6,9-18H,3-4,7-8H2；
标准SMILES描述符[cheminf_000007]：n1ccc(cc1)c1cc2CCc3ccc(CCc1cc2)cc3c1ccncc1；
其国际纯粹与应用化学联合会（IUPAC）命名[cheminf_000107]：4-(11-吡啶-4-基-5-三环[8.2.2.24,7]十六碳-1(12),4,6,10,13,15-六烯基)吡啶。
该物理化学实体[CHEBI_24431]含有组分溶剂[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]在研究数据仓储chemotion（www.chemotion-repository.net，https://doi.org/10.25504/FAIRsharing.iagXcR）中注册的样本标识符为：CRS-20957
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]还可通过以下检测分析方法[OBI:0000070][CHMO:0001133]表征：
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)
该物理化学实体[CHEBI_24431]已被提交至卡尔斯鲁厄理工学院（KIT）的分子档案库，其样本标识符为：
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（针对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）