C44H42F6N2O2S

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/C44H42F6N2O2S/c1-31(39-25-9-19-35-17-3-5-23-41(35)39)51(27-11-15-33-13-7-21-37(29-33)43(45,46)47)55(53,54)52(28-12-16-34-14-8-22-38(30-34)44(48,49)50)32(2)40-26-10-20-36-18-4-6-24-42(36)40/h3-10,13-14,17-26,29-32H,11-12,15-16,27-28H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CC(N(S(=O)(=O)N(C(c1cccc2c1cccc2)C)CCCc1cccc(c1)C(F)(F)F)CCCc1cccc(c1)C(F)(F)F)c1cccc2c1cccc2, 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-55378

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 130.0 - 130.6 (°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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)

CHMO:0000470 | mass spectrometry (MS)

CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)

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