buta-1,3-diene; ethanoic acid; ethynylbenzene; iridium; triphenylphosphane

Systemtic Name: buta-1,3-diene; ethanoic acid; ethynylbenzene; iridium; triphenylphosphane Openeye Name: acetic acid; buta-1,3-diene; ethynylbenzene; iridium; triphenylphosphane CAS Name: acetic acid; buta-1,3-diene; ethynylbenzene; iridium; triphenylphosphine IUPAC Name: acetic acid; buta-1,3-diene; ethynylbenzene; iridium; triphenylphosphane Traditional Name: acetic acid; buta-1,3-diene; ethynylbenzene; iridium; triphenylphosphine Formula: C50H44IrO2P2-2 MolecularWeight: 931.047682

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)O.C=CC=[CH-].[C-]#CC1=CC=CC=C1.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Ir]

Isomeric SMILES

CC(=O)O.C=CC=[CH-].[C-]#CC1=CC=CC=C1.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Ir]

InChI

InChI=1S/2C18H15P.C8H5.C4H5.C2H4O2.Ir/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-6-4-3-5-7-8;1-3-4-2;1-2(3)4;/h2*1-15H;3-7H;1,3-4H,2H2;1H3,(H,3,4);/q;;2*-1;;