C86H68O4S2

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/C86H68O4S2/c1-87-73-37-27-65(28-38-73)85(66-29-39-74(88-2)40-30-66)63-23-19-61(20-24-63)71-35-47-83-79(53-71)77-51-57(11-45-81(77)91-83)9-17-69-49-55-5-13-59(69)15-7-56-6-14-60(16-8-55)70(50-56)18-10-58-12-46-82-78(52-58)80-54-72(36-48-84(80)92-82)62-21-25-64(26-22-62)86(67-31-41-75(89-3)42-32-67)68-33-43-76(90-4)44-34-68/h5-6,9-14,17-54,85-86H,7-8,15-16H2,1-4H3/b17-9+,18-10+, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)C(c1ccc(cc1)OC)c1ccc(cc1)c1ccc2c(c1)c1cc(/C=C/c3cc4CCc5ccc(CCc3cc4)cc5/C=C/c3ccc4c(c3)c3cc(ccc3s4)c3ccc(cc3)C(c3ccc(cc3)OC)c3ccc(cc3)OC)ccc1s2, 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-48317

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 243.0 (°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)

CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)

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