bis(acetonitrile);bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);1-(2,4,6-trimethylphenyl)-3-[[3-[[3-(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-ium-2-id-1-yl]methyl]phenyl]methyl]-4,5-dihydro-2H-imidazol-3-ium-2-ide;dichloride

C52H68Cl2Ir2N6-2 — CID 139173794

About bis(acetonitrile);bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);1-(2,4,6-trimethylphenyl)-3-[[3-[[3-(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-ium-2-id-1-yl]methyl]phenyl]methyl]-4,5-dihydro-2H-imidazol-3-ium-2-ide;dichloride

bis(acetonitrile);bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);1-(2,4,6-trimethylphenyl)-3-[[3-[[3-(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-ium-2-id-1-yl]methyl]phenyl]methyl]-4,5-dihydro-2H-imidazol-3-ium-2-ide;dichloride (PubChem CID 139173794) has the molecular formula C52H68Cl2Ir2N6-2 and a molecular weight of 1232.50 g/mol. Its IUPAC name is bis(acetonitrile);bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);1-(2,4,6-trimethylphenyl)-3-[[3-[[3-(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-ium-2-id-1-yl]methyl]phenyl]methyl]-4,5-dihydro-2H-imidazol-3-ium-2-ide;dichloride.

Molecular Properties

• Compound Name: bis(acetonitrile);bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);1-(2,4,6-trimethylphenyl)-3-[[3-[[3-(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-ium-2-id-1-yl]methyl]phenyl]methyl]-4,5-dihydro-2H-imidazol-3-ium-2-ide;dichloride
• PubChem CID: 139173794
• Molecular Formula: C52H68Cl2Ir2N6-2
• Molecular Weight: 1232.50 g/mol
• Exact Mass: 1232.42
• IUPAC Name: bis(acetonitrile);bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);1-(2,4,6-trimethylphenyl)-3-[[3-[[3-(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-ium-2-id-1-yl]methyl]phenyl]methyl]-4,5-dihydro-2H-imidazol-3-ium-2-ide;dichloride
• SMILES: C1=C\CC/C=C\CC/1.C1=C\CC/C=C\CC/1.CC#N.CC#N.Cc1cc(C)c(N2[C-]=[N+](Cc3cccc(C[N+]4=[C-]N(c5c(C)cc(C)cc5C)CC4)c3)CC2)c(C)c1.[Cl-].[Cl-].[Ir].[Ir]
• InChI: InChI=1S/C32H38N4.2C8H12.2C2H3N.2ClH.2Ir/c1-23-14-25(3)31(26(4)15-23)35-12-10-33(21-35)19-29-8-7-9-30(18-29)20-34-11-13-36(22-34)32-27(5)16-24(2)17-28(32)6;2*1-2-4-6-8-7-5-3-1;2*1-2-3;;;;/h7-9,14-18H,10-13,19-20H2,1-6H3;2*1-2,7-8H,3-6H2;2*1H3;2*1H;;/p-2/b;2*2-1-,8-7-
• InChIKey: OJKCJUWAUKPENZ-NPYBEQDTSA-L
• XLogP: 5.82
• TPSA: 60.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1232.50
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);1-(2,4,6-trimethylphenyl)-3-[[3-[[3-(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-ium-2-id-1-yl]methyl]phenyl]methyl]-4,5-dihydro-2H-imidazol-3-ium-2-ide;dichloride?

The IUPAC name of bis(acetonitrile);bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);1-(2,4,6-trimethylphenyl)-3-[[3-[[3-(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-ium-2-id-1-yl]methyl]phenyl]methyl]-4,5-dihydro-2H-imidazol-3-ium-2-ide;dichloride (CID 139173794) is bis(acetonitrile);bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);1-(2,4,6-trimethylphenyl)-3-[[3-[[3-(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-ium-2-id-1-yl]methyl]phenyl]methyl]-4,5-dihydro-2H-imidazol-3-ium-2-ide;dichloride.

What is the SMILES notation for bis(acetonitrile);bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);1-(2,4,6-trimethylphenyl)-3-[[3-[[3-(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-ium-2-id-1-yl]methyl]phenyl]methyl]-4,5-dihydro-2H-imidazol-3-ium-2-ide;dichloride?

The canonical SMILES for bis(acetonitrile);bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);1-(2,4,6-trimethylphenyl)-3-[[3-[[3-(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-ium-2-id-1-yl]methyl]phenyl]methyl]-4,5-dihydro-2H-imidazol-3-ium-2-ide;dichloride is C1=C\CC/C=C\CC/1.C1=C\CC/C=C\CC/1.CC#N.CC#N.Cc1cc(C)c(N2[C-]=[N+](Cc3cccc(C[N+]4=[C-]N(c5c(C)cc(C)cc5C)CC4)c3)CC2)c(C)c1.[Cl-].[Cl-].[Ir].[Ir].

What is the InChIKey of bis(acetonitrile);bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);1-(2,4,6-trimethylphenyl)-3-[[3-[[3-(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-ium-2-id-1-yl]methyl]phenyl]methyl]-4,5-dihydro-2H-imidazol-3-ium-2-ide;dichloride?

The InChIKey is OJKCJUWAUKPENZ-NPYBEQDTSA-L. The full InChI is InChI=1S/C32H38N4.2C8H12.2C2H3N.2ClH.2Ir/c1-23-14-25(3)31(26(4)15-23)35-12-10-33(21-35)19-29-8-7-9-30(18-29)20-34-11-13-36(22-34)32-27(5)16-24(2)17-28(32)6;2*1-2-4-6-8-7-5-3-1;2*1-2-3;;;;/h7-9,14-18H,10-13,19-20H2,1-6H3;2*1-2,7-8H,3-6H2;2*1H3;2*1H;;/p-2/b;2*2-1-,8-7-;;;;;;.

What are the key properties of bis(acetonitrile);bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);1-(2,4,6-trimethylphenyl)-3-[[3-[[3-(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-ium-2-id-1-yl]methyl]phenyl]methyl]-4,5-dihydro-2H-imidazol-3-ium-2-ide;dichloride?

bis(acetonitrile);bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);1-(2,4,6-trimethylphenyl)-3-[[3-[[3-(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-ium-2-id-1-yl]methyl]phenyl]methyl]-4,5-dihydro-2H-imidazol-3-ium-2-ide;dichloride has a molecular weight of 1232.50 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);1-(2,4,6-trimethylphenyl)-3-[[3-[[3-(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-ium-2-id-1-yl]methyl]phenyl]methyl]-4,5-dihydro-2H-imidazol-3-ium-2-ide;dichloride is sourced from PubChem (CID 139173794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).