6-(1H-benzimidazol-2-ylmethylsulfanyl)-2-phenyl-5-triphenylphosphaniumyl-pyrimidin-4-olate

Systemtic Name: 6-(1H-benzimidazol-2-ylmethylsulfanyl)-2-phenyl-5-triphenylphosphaniumyl-pyrimidin-4-olate Openeye Name: 6-(1H-benzimidazol-2-ylmethylsulfanyl)-2-phenyl-5-triphenylphosphaniumyl-pyrimidin-4-olate CAS Name: 6-(1H-benzimidazol-2-ylmethylthio)-2-phenyl-5-triphenylphosphiniumyl-4-pyrimidinolate IUPAC Name: 6-(1H-benzimidazol-2-ylmethylsulfanyl)-2-phenyl-5-triphenylphosphaniumylpyrimidin-4-olate Traditional Name: 6-(1H-benzimidazol-2-ylmethylthio)-2-phenyl-5-triphenylphosphiniumyl-pyrimidin-4-olate Formula: C36H27N4OPS MolecularWeight: 594.664541

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=NC(=C(C(=N2)SCC3=NC4=CC=CC=C4N3)[P+](C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)[O-]

Isomeric SMILES

C1=CC=C(C=C1)C2=NC(=C(C(=N2)SCC3=NC4=CC=CC=C4N3)[P+](C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)[O-]

InChI

InChI=1S/C36H27N4OPS/c41-35-33(42(27-17-7-2-8-18-27,28-19-9-3-10-20-28)29-21-11-4-12-22-29)36(40-34(39-35)26-15-5-1-6-16-26)43-25-32-37-30-23-13-14-24-31(30)38-32/h1-24H,25H2,(H-,37,38,39,40,41)