[3H-benzimidazol-1-ium-1-yl(benzimidazol-1-yl)carbamothioyl]sulfanium; iridium(3+)

Systemtic Name: [3H-benzimidazol-1-ium-1-yl(benzimidazol-1-yl)carbamothioyl]sulfanium; iridium(3+) Openeye Name: [3H-benzimidazol-1-ium-1-yl(benzimidazol-1-yl)carbamothioyl]sulfonium; iridium(3+) CAS Name: [[3H-benzimidazol-1-ium-1-yl(1-benzimidazolyl)amino]-sulfanylidenemethyl]sulfonium; iridium(3+) IUPAC Name: [3H-benzimidazol-1-ium-1-yl(benzimidazol-1-yl)carbamothioyl]sulfanium; iridium(3+) Traditional Name: [3H-benzimidazol-1-ium-1-yl(benzimidazol-1-yl)thiocarbamoyl]sulfonium; iridium(3+) Formula: C45H39IrN15S6+9 MolecularWeight: 1174.49866

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)NC=[N+]2N(C(=S)[SH2+])N3C=NC4=CC=CC=C43.C1=CC=C2C(=C1)NC=[N+]2N(C(=S)[SH2+])N3C=NC4=CC=CC=C43.C1=CC=C2C(=C1)NC=[N+]2N(C(=S)[SH2+])N3C=NC4=CC=CC=C43.[Ir+3]

Isomeric SMILES

C1=CC=C2C(=C1)NC=[N+]2N(C(=S)[SH2+])N3C=NC4=CC=CC=C43.C1=CC=C2C(=C1)NC=[N+]2N(C(=S)[SH2+])N3C=NC4=CC=CC=C43.C1=CC=C2C(=C1)NC=[N+]2N(C(=S)[SH2+])N3C=NC4=CC=CC=C43.[Ir+3]

InChI

InChI=1S/3C15H11N5S2.Ir/c3*21-15(22)20(18-9-16-11-5-1-3-7-13(11)18)19-10-17-12-6-2-4-8-14(12)19;/h3*1-10H,(H,21,22);/q;;;+3/p+6