9,9'-((6-bromoquinoxaline-2,3-diyl)bis(4,1-phenylene))bis(3,6-di-tert-butyl-9H-carbazole)

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/C60H59BrN4/c1-57(2,3)38-17-27-51-45(31-38)46-32-39(58(4,5)6)18-28-52(46)64(51)43-22-13-36(14-23-43)55-56(63-50-35-42(61)21-26-49(50)62-55)37-15-24-44(25-16-37)65-53-29-19-40(59(7,8)9)33-47(53)48-34-41(60(10,11)12)20-30-54(48)65/h13-35H,1-12H3, and canonical SMILES descriptor[cheminf_000007]: Brc1ccc2c(c1)nc(c(n2)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]: .

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-32863

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 250.5 - 318.4 (°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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)

CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0000470 | mass spectrometry (MS)

CHMO:0000630 | infrared absorption spectroscopy (IR)

CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)

CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)

CHMO:0002522 | excitation--emission matrix fluorescence spectroscopy (EEM)

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

本数据集对应一种与分子[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(InChI descriptor)[cheminf_000113]：InChI=1S/C60H59BrN4/c1-57(2,3)38-17-27-51-45(31-38)46-32-39(58(4,5)6)18-28-52(46)64(51)43-22-13-36(14-23-43)55-56(63-50-35-42(61)21-26-49(50)62-55)37-15-24-44(25-16-37)65-53-29-19-40(59(7,8)9)33-47(53)48-34-41(60(10,11)12)20-30-54(48)65/h13-35H,1-12H3
以及规范SMILES描述符(canonical SMILES descriptor)[cheminf_000007]：Brc1ccc2c(c1)nc(c(n2)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
同时可通过IUPAC命名(IUPAC name)[cheminf_000107]进行标注：。

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

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）中注册的样本编号为：CRS-32863

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(Melting point descriptor)[CHEMINF_000256]：250.5 - 318.4 (°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]还可通过以下分析测试方法[assay][OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000593 | 1H核磁共振波谱法(1H nuclear magnetic resonance spectroscopy, 1H NMR)
CHMO:0000595 | 13C核磁共振波谱法(13C nuclear magnetic resonance spectroscopy, 13C NMR)
CHMO:0001146 | 1H-13C异核单量子相干谱(1H--13C heteronuclear single quantum coherence, 1H-13C HSQC)
CHMO:0001150 | 1H-1H相关光谱法(1H--1H correlation spectroscopy, 1H-1H COSY)
CHMO:0000596 | 极化转移无畸变增强谱(distortionless enhancement with polarization transfer, DEPT)
CHMO:0000596 | 极化转移无畸变增强谱(distortionless enhancement with polarization transfer, DEPT)
CHMO:0000470 | 质谱法(mass spectrometry, MS)
CHMO:0000630 | 红外吸收光谱法(infrared absorption spectroscopy, IR)
CHMO:0000292 | 紫外-可见分光光度法(ultraviolet-visible spectrophotometry, UV-VIS)
CHMO:0000292 | 紫外-可见分光光度法(ultraviolet-visible spectrophotometry, UV-VIS)
CHMO:0002522 | 激发-发射矩阵荧光光谱法(excitation--emission matrix fluorescence spectroscopy, EEM)

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)的分子档案库中，对应的样本编号为：

所用本体包括：
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)