DOI: 10.14272/hlgfzupauvaiba-uhfffaoysa-l.1
title: C82H36F24N12O4Zn
title: InChI=1S/C82H38F24N12O4.Zn/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

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/C82H38F24N12O4.Zn/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1)c1[nH]c2c(n1)cc1c(c2)/C/2=N/c3n4[Zn]n5/c(=N\C1=N2)/c1c(ccc(c1/c/5=N/C1=N/C(=N\c4c2c3c(ccc2c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)/c2c1cc1c(c2)nc([nH]1)c1ccc(cc1)C(=O)OC)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(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-29159

 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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0001181 | 1H-1H only para-hydrogen spectroscopy correlation spectroscopy (1H-1H OPSY-COSY)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 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