DOI: 10.14272/xdxosebptlonmm-uhfffaoysa-n.1
title: C115H120F15N7O
title: InChI=1S/C115H120F15N7O/c1-99(2,3)61-31-41-81-71(51-61)72-52-62(100(4,5)6)32-42-82(72)133(81)92-91(97-131-132-98(138-97)109(116,117)110(118,119)111(120,121)112(122,123)113(124,125)114(126,127)115(128,129)130)93(134-83-43-33-63(101(7,8)9)53-73(83)74-54-64(102(10,11)12)34-44-84(74)134)95(136-87-47-37-67(105(19,20)21)57-77(87)78-58-68(106(22,23)24)38-48-88(78)136)96(137-89-49-39-69(107(25,26)27)59-79(89)80-60-70(108(28,29)30)40-50-90(80)137)94(92)135-85-45-35-65(103(13,14)15)55-75(85)76-56-66(104(16,17)18)36-46-86(76)135/h31-60H,1-30H3

description: 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/C115H120F15N7O/c1-99(2,3)61-31-41-81-71(51-61)72-52-62(100(4,5)6)32-42-82(72)133(81)92-91(97-131-132-98(138-97)109(116,117)110(118,119)111(120,121)112(122,123)113(124,125)114(126,127)115(128,129)130)93(134-83-43-33-63(101(7,8)9)53-73(83)74-54-64(102(10,11)12)34-44-84(74)134)95(136-87-47-37-67(105(19,20)21)57-77(87)78-58-68(106(22,23)24)38-48-88(78)136)96(137-89-49-39-69(107(25,26)27)59-79(89)80-60-70(108(28,29)30)40-50-90(80)137)94(92)135-85-45-35-65(103(13,14)15)55-75(85)76-56-66(104(16,17)18)36-46-86(76)135/h31-60H,1-30H3, and canonical SMILES descriptor[cheminf_000007]: FC(C(c1nnc(o1)c1c(n2c3ccc(cc3c3c2ccc(c3)C(C)(C)C)C(C)(C)C)c(c(c(c1n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)(F)F)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)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-25019

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 304.0 (°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)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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