C80H62N2O4S4

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/C80H62N2O4S4/c1-83-67-37-29-63(30-38-67)81(64-31-39-68(84-2)40-32-64)61-25-21-59(22-26-61)75-49-79-77(89-75)47-73(87-79)57-17-13-55(14-18-57)71-45-51-5-9-53(71)11-7-52-6-10-54(12-8-51)72(46-52)56-15-19-58(20-16-56)74-48-78-80(88-74)50-76(90-78)60-23-27-62(28-24-60)82(65-33-41-69(85-3)42-34-65)66-35-43-70(86-4)44-36-66/h5-6,9-10,13-50H,7-8,11-12H2,1-4H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)c1cc2c(s1)cc(s2)c1ccc(cc1)c1cc2CCc3ccc(CCc1cc2)cc3c1ccc(cc1)c1sc2c(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-48163

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 305.0 (°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:0000630 | infrared absorption spectroscopy (IR)

CHMO:0000736 | electrospray ionisation time-of-flight mass spectrometry (ESI TOF MS)

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