2-(4-nitrophenyl)-6-(phenylmethylsulfanyl)-5-triphenylphosphaniumyl-pyrimidin-4-olate

Systemtic Name: 2-(4-nitrophenyl)-6-(phenylmethylsulfanyl)-5-triphenylphosphaniumyl-pyrimidin-4-olate Openeye Name: 6-benzylsulfanyl-2-(4-nitrophenyl)-5-triphenylphosphaniumyl-pyrimidin-4-olate CAS Name: 2-(4-nitrophenyl)-6-(phenylmethylthio)-5-triphenylphosphiniumyl-4-pyrimidinolate IUPAC Name: 6-benzylsulfanyl-2-(4-nitrophenyl)-5-triphenylphosphaniumylpyrimidin-4-olate Traditional Name: 6-(benzylthio)-2-(4-nitrophenyl)-5-triphenylphosphiniumyl-pyrimidin-4-olate Formula: C35H26N3O3PS MolecularWeight: 599.638001

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSC2=NC(=NC(=C2[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)[O-])C6=CC=C(C=C6)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CSC2=NC(=NC(=C2[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)[O-])C6=CC=C(C=C6)[N+](=O)[O-]

InChI

InChI=1S/C35H26N3O3PS/c39-34-32(42(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31)35(43-25-26-13-5-1-6-14-26)37-33(36-34)27-21-23-28(24-22-27)38(40)41/h1-24H,25H2