1,2-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethane-1,2-dione

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/C54H56N2O2/c1-51(2,3)35-17-25-45-41(29-35)42-30-36(52(4,5)6)18-26-46(42)55(45)39-21-13-33(14-22-39)49(57)50(58)34-15-23-40(24-16-34)56-47-27-19-37(53(7,8)9)31-43(47)44-32-38(54(10,11)12)20-28-48(44)56/h13-32H,1-12H3, and canonical SMILES descriptor[cheminf_000007]: O=C(C(=O)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C, and by the IUPAC name[cheminf_000107]: 1,2-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethane-1,2-dione.

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-27712

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 165.5 - 191.9 (°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: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

本数据集对应一个与分子[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/C54H56N2O2/c1-51(2,3)35-17-25-45-41(29-35)42-30-36(52(4,5)6)18-26-46(42)55(45)39-21-13-33(14-22-39)49(57)50(58)34-15-23-40(24-16-34)56-47-27-19-37(53(7,8)9)31-43(47)44-32-38(54(10,11)12)20-28-48(44)56/h13-32H,1-12H3
标准化SMILES描述符[cheminf_000007]：O=C(C(=O)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C
以及IUPAC命名[cheminf_000107]：1,2-双[4-(3,6-二叔丁基咔唑-9-基)苯基]乙烷-1,2-二酮。
该物理化学实体[CHEBI_24431]包含一种组分溶剂[CHEBI_46787]，其可通过标准化SMILES描述符[cheminf_000007]表征：
该物理化学实体[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-27712
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]：165.5 ~ 191.9 ℃
沸点描述符[CHEMINF_000257]：
折射率描述符[CHEMINF_000253]：
该物理化学实体[CHEBI_24431]还可通过以下检测实验[OBI:0000070][CHMO:0001133]进行表征：
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:0001146 | 1H-13C异核单量子相干谱（1H-13C HSQC）
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]已存入卡尔斯鲁厄理工学院（KIT）分子档案库，其样本编号为：
所用本体如下：
CHEBI：生物兴趣化学实体本体（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）