3,6-ditert-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/C20H25N/c1-19(2,3)13-7-9-17-15(11-13)16-12-14(20(4,5)6)8-10-18(16)21-17/h7-12,21H,1-6H3, and canonical SMILES descriptor[cheminf_000007]: CC(c1ccc2c(c1)c1cc(ccc1[nH]2)C(C)(C)C)(C)C, and by the IUPAC name[cheminf_000107]: 3,6-ditert-butyl-9H-carbazole.

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-21956

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 213.5 - 223.0 (°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

本数据集所涉对象为一类与分子(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 descriptors)[cheminf_000085]表征：
1. InChI描述符(InChI descriptor)[cheminf_000113]：InChI=1S/C20H25N/c1-19(2,3)13-7-9-17-15(11-13)16-12-14(20(4,5)6)8-10-18(16)21-17/h7-12,21H,1-6H3
2. 标准SMILES(canonical SMILES)描述符[cheminf_000007]：CC(c1ccc2c(c1)c1cc(ccc1[nH]2)C(C)(C)C)(C)C
3. 以及IUPAC命名(IUPAC name)[cheminf_000107]：3,6-二叔丁基-9H-咔唑。

该物理化学实体[CHEBI_24431]含有组分溶剂(component solvent)[CHEBI_46787]，其可通过标准SMILES描述符[cheminf_000007]表征：（原文未提供具体内容）

该物理化学实体[CHEBI_24431]已在研究数据仓储(research data repository)chemotion（www.chemotion-repository.net，https://doi.org/10.25504/FAIRsharing.iagXcR）完成注册，对应样本编号为：CRS-21956。

该物理化学实体[CHEBI_24431]可通过以下物理描述符(physical descriptors)[CHEMINF_000025]表征：
1. 熔点描述符(melting point descriptor)[CHEMINF_000256]：213.5 ~ 223.0 ℃
2. 沸点描述符(boiling point descriptor)[CHEMINF_000257]：无数据
3. 折射率描述符(refractive index descriptor)[CHEMINF_000253]：无数据

该物理化学实体[CHEBI_24431]还可通过以下检测实验(assays)[OBI:0000070][CHMO:0001133]表征：
CHMO:0000593 | 氢核磁共振波谱法(1H nuclear magnetic resonance spectroscopy, 1H NMR)
CHMO:0000595 | 碳核磁共振波谱法(13C nuclear magnetic resonance spectroscopy, 13C NMR)
CHMO:0001146 | 氢-碳异核单量子相干谱(1H-13C heteronuclear single quantum coherence, 1H-13C HSQC)
CHMO:0000470 | 质谱法(mass spectrometry, MS)
CHMO:0000630 | 红外吸收光谱法(infrared absorption spectroscopy, IR)

该物理化学实体[CHEBI_24431]已提交至卡尔斯鲁厄理工学院(Karlsruhe Institute of Technology, KIT)分子档案库，对应样本编号为：（原文未提供具体内容）

所用本体(ontologies)如下：
CHEBI：生物感兴趣化学实体(Chemical Entities of Biological Interest)
CHEMINF：化学信息本体（用于描述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)