C80H32F24N12O4Zn

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/C80H34F24N12O4.Zn/c81-73(82,83)37-13-33(14-38(21-37)74(84,85)86)45-9-11-47(35-17-41(77(93,94)95)23-42(18-35)78(96,97)98)59-57(45)67-111-63-49-25-53-54(106-61(105-53)29-1-5-31(6-2-29)71(117)118)26-50(49)64(109-63)112-68-58-46(34-15-39(75(87,88)89)22-40(16-34)76(90,91)92)10-12-48(36-19-43(79(99,100)101)24-44(20-36)80(102,103)104)60(58)70(116-68)114-66-52-28-56-55(27-51(52)65(110-66)113-69(59)115-67)107-62(108-56)30-3-7-32(8-4-30)72(119)120;/h1-28H,(H6,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2, and canonical SMILES descriptor[cheminf_000007]: OC(=O)c1ccc(cc1)c1nc2c([nH]1)cc1c(c2)C2=N/C/1=N\c1c3c(ccc(c3c3n1[Zn]n1/c(=N\2)/c2c(ccc(c2/c/1=N/C1=N/C(=N\3)/c2c1cc1c(c2)nc([nH]1)c1ccc(cc1)C(=O)O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)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-31305

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:0000630 | infrared absorption spectroscopy (IR)

CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)

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