Dataset

C40H24AuF6N8P

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/C40H24N8.Au.F5P.FH/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25;;1-6(2,3,4)5;/h1-24H;;;1H/q-2;+3;;/p-1/b37-29-,37-31-,38-30-,38-32-,39-33-,39-35-,40-34-,40-36-;;;, and canonical SMILES descriptor[cheminf_000007]: n1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[n-]c1cc4)/c1ccncc1)/C=C3)\c1ccncc1)/[n-]2)/c1ccncc1.FP(F)(F)(F)F.[F-].[Au+3], 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-35512

  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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

    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

Chemical Info

molecular Image
InChI InChI=1S/C40H24N8.Au.F5P.FH/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25;;1-6(2,3,4)5;/h1-24H;;;1H/q-2;+3;;/p-1/b37-29-,37-31-,38-30-,38-32-,39-33-,39-35-,40-34-,40-36-;;;
SMILES C1=Cc2nc1c(-c1ccncc1)c1ccc([n-]1)c(-c1ccncc1)c1nc(c(-c3ccncc3)c3ccc([n-]3)c2-c2ccncc2)C=C1.FP(F)(F)(F)F.[Au+3].[F-]
InChI Key RTTRZIZFYFYMBA-VGCWDTBQSA-M
Molecular Formula C40H24AuF6N8P
Exact Mass 958.617 g/mol

Data and Resources

Related Resources

Metadata Information

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Author Moreno Alcántar, Luis Guillermo
Maintainer chemotion-repository
Language en
MetadataCreated 2023-11-12T03:15:05.059058
MetadataModified 2023-11-12T03:15:06.871197
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