4-cyano-3-nitro-benzene-6-ide-1-carboxylate; [4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenyl-phosphane; iridium(3+); propane

Systemtic Name: 4-cyano-3-nitro-benzene-6-ide-1-carboxylate; [4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenyl-phosphane; iridium(3+); propane Openeye Name: 4-cyano-3-nitro-benzene-6-ide-1-carboxylate; [4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenyl-phosphane; iridium(3+); propane CAS Name: 4-cyano-3-nitro-1-benzene-6-idecarboxylate; [4-(5-diphenylphosphino-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphine; iridium(3+); propane IUPAC Name: 4-cyano-3-nitrobenzene-6-ide-1-carboxylate; [4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane; iridium(3+); propane Traditional Name: 4-cyano-3-nitro-benzene-6-ide-1-carboxylate; [4-(5-diphenylphosphino-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenyl-phosphine; iridium(3+); propane Formula: C49H35IrN2O8P2+ MolecularWeight: 1033.975322

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Descriptors Computed from Structure

Canonical SMILES:

[CH2][CH][CH2].C1OC2=C(O1)C(=C(C=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)C5=C(C=CC6=C5OCO6)P(C7=CC=CC=C7)C8=CC=CC=C8.C1=[C-]C(=CC(=C1C#N)[N+](=O)[O-])C(=O)[O-].[Ir+3]

Isomeric SMILES

[CH2][CH][CH2].C1OC2=C(O1)C(=C(C=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)C5=C(C=CC6=C5OCO6)P(C7=CC=CC=C7)C8=CC=CC=C8.C1=[C-]C(=CC(=C1C#N)[N+](=O)[O-])C(=O)[O-].[Ir+3]

InChI

InChI=1S/C38H28O4P2.C8H3N2O4.C3H5.Ir/c1-5-13-27(14-6-1)43(28-15-7-2-8-16-28)33-23-21-31-37(41-25-39-31)35(33)36-34(24-22-32-38(36)42-26-40-32)44(29-17-9-3-10-18-29)30-19-11-4-12-20-30;9-4-6-2-1-5(8(11)12)3-7(6)10(13)14;1-3-2;/h1-24H,25-26H2;2-3H,(H,11,12);3H,1-2H2;/q;-1;;+3/p-1