C31H31BF2N2O4S2

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/C31H31BF2N2O4S2/c1-21-18-25(12-6-23-8-14-27(39-3)15-9-23)35-30(21)29(20-41-42(5,37)38)31-22(2)19-26(36(31)32(35,33)34)13-7-24-10-16-28(40-4)17-11-24/h6-19H,20H2,1-5H3/b12-6+,13-7+, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)/C=C/c1cc(c2n1[B-](F)(F)[N+]1=C(/C=C/c3ccc(cc3)OC)C=C(C1=C2CSS(=O)(=O)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-53438

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
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:0000792 | ultraviolet-visible-near infrared spectrophotometry (UV-VIS-NIR)

CHMO:0000060 | fluorescence detection (fluorescence (FL) detection)

CHMO:0000470 | mass spectrometry (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