C114H120F5N7O

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/C114H120F5N7O/c1-105(2,3)61-31-41-81-71(51-61)72-52-62(106(4,5)6)32-42-82(72)122(81)98-92(104-121-120-103(127-104)91-93(115)95(117)97(119)96(118)94(91)116)99(123-83-43-33-63(107(7,8)9)53-73(83)74-54-64(108(10,11)12)34-44-84(74)123)101(125-87-47-37-67(111(19,20)21)57-77(87)78-58-68(112(22,23)24)38-48-88(78)125)102(126-89-49-39-69(113(25,26)27)59-79(89)80-60-70(114(28,29)30)40-50-90(80)126)100(98)124-85-45-35-65(109(13,14)15)55-75(85)76-56-66(110(16,17)18)36-46-86(76)124/h31-60H,1-30H3, and canonical SMILES descriptor[cheminf_000007]: Fc1c(F)c(c2nnc(o2)c2c(n3c4ccc(cc4c4c3ccc(c4)C(C)(C)C)C(C)(C)C)c(n3c4ccc(cc4c4c3ccc(c4)C(C)(C)C)C(C)(C)C)c(c(c2n2c3ccc(cc3c3c2ccc(c3)C(C)(C)C)C(C)(C)C)n2c3ccc(cc3c3c2ccc(c3)C(C)(C)C)C(C)(C)C)n2c3ccc(cc3c3c2ccc(c3)C(C)(C)C)C(C)(C)C)c(c(c1F)F)F, 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-25012

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 367.0 (°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:0000630 | infrared absorption spectroscopy (IR)

CHMO:0000470 | mass spectrometry (MS)

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)

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