C50H40BrCuN2OP2

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/C39H32OP2.C11H8BrN2.Cu/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11;/h3-28H,1-2H3;1-8H;/q;-1;+1/b;14-8+;, and canonical SMILES descriptor[cheminf_000007]: CC1(C)c2cccc(c2Oc2c1cccc2P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.Brc1ccc(cc1)/N=C/c1cccn1[Cu], 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-36967

  The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
  Melting point descriptor[CHEMINF_000256]: 237.0 (°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:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction)

    CHMO:0001075 | elemental analysis (EA)

    CHMO:0000889 | proton-decoupled 31P nuclear magnetic resonance spectroscopy (31P{1H}-NMR)

    CHMO:0000636 | Fourier transform infrared spectroscopy (FTIR)

    CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

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

    CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)

    CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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