C68H54N2O4S4

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/C68H54N2O4S4/c1-71-55-29-21-51(22-30-55)69(52-23-31-56(72-2)32-24-52)49-17-13-47(14-18-49)61-39-65-67(75-61)41-63(77-65)59-37-43-5-9-45(59)11-7-44-6-10-46(12-8-43)60(38-44)64-42-68-66(78-64)40-62(76-68)48-15-19-50(20-16-48)70(53-25-33-57(73-3)34-26-53)54-27-35-58(74-4)36-28-54/h5-6,9-10,13-42H,7-8,11-12H2,1-4H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)c1cc2c(s1)cc(s2)c1cc2CCc3ccc(CCc1cc2)cc3c1sc2c(c1)sc(c2)c1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)OC, 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-48024

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 301.0 (°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:0000736 | electrospray ionisation time-of-flight mass spectrometry (ESI TOF 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

这是一个与分子[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]进行描述：
InChI描述符（InChI descriptor）[cheminf_000113]：InChI=1S/C68H54N2O4S4/c1-71-55-29-21-51(22-30-55)69(52-23-31-56(72-2)32-24-52)49-17-13-47(14-18-49)61-39-65-67(75-61)41-63(77-65)59-37-43-5-9-45(59)11-7-44-6-10-46(12-8-43)60(38-44)64-42-68-66(78-64)40-62(76-68)48-15-19-50(20-16-48)70(53-25-33-57(73-3)34-26-53)54-27-35-58(74-4)36-28-54/h5-6,9-10,13-42H,7-8,11-12H2,1-4H3；以及规范SMILES描述符（canonical SMILES descriptor）[cheminf_000007]：COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)c1cc2c(s1)cc(s2)c1cc2CCc3ccc(CCc1cc2)cc3c1sc2c(c1)sc(c2)c1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)OC；还有IUPAC名称（IUPAC name）[cheminf_000107]：。

该物理化学实体[CHEBI_24431]含有组分溶剂（component solvent）[CHEBI_46787]，其通过规范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（Sample ID）为：CRS-48024

该物理化学实体[CHEBI_24431]可通过以下物理描述符（physical descriptors）[CHEMINF_000025]进行描述：
熔点描述符[CHEMINF_000256]：301.0（℃）
沸点描述符[CHEMINF_000257]：
折射率描述符[CHEMINF_000253]：

该物理化学实体[CHEBI_24431]可通过以下实验分析（assays）[OBI:0000070][CHMO:0001133]进一步描述：

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

CHMO:0000736 | 电喷雾电离飞行时间质谱法（electrospray ionisation time-of-flight mass spectrometry）（ESI TOF MS）

CHMO:0000630 | 红外吸收光谱法（infrared absorption spectroscopy）（IR）

该物理化学实体[CHEBI_24431]已存放到卡尔斯鲁厄理工学院（Karlsruhe Insitute of Technology，KIT）的分子档案库，样本ID为：

使用的本体（ontologies）：
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，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）