1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-phenylpyridine

C64H61IrN3O-2 — CID 170537810

About 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-phenylpyridine

1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-phenylpyridine (PubChem CID 170537810) has the molecular formula C64H61IrN3O-2 and a molecular weight of 1084.45 g/mol. Its IUPAC name is 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-phenylpyridine
• PubChem CID: 170537810
• Molecular Formula: C64H61IrN3O-2
• Molecular Weight: 1084.45 g/mol
• Exact Mass: 1084.47
• IUPAC Name: 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-phenylpyridine
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2nc3cccc(C)c3n2-c2c(C(C)C)cc(-c3ccc(C4([2H])CCC(C)(C)CC4)cc3)cc2C(C)C)c2oc3cc(-c4ccccc4)ccc3c12.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C53H53N2O.C11H8N.Ir/c1-32(2)44-29-41(38-20-18-37(19-21-38)39-25-27-53(7,8)28-26-39)30-45(33(3)4)50(44)55-49-35(6)13-12-16-46(49)54-52(55)43-23-17-34(5)48-42-24-22-40(31-47(42)56-51(43)48)36-14-10-9-11-15-36;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h9-22,24,29-33,39H,25-28H2,1-8H3;1-6,8-9H;/q2*-1;/i5D3,39D
• InChIKey: GLVJGKZDLNNXHM-WIBAQLKLSA-N
• XLogP: 17.82
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.45
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-phenylpyridine?

The IUPAC name of 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-phenylpyridine (CID 170537810) is 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-phenylpyridine.

What is the SMILES notation for 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-phenylpyridine?

The canonical SMILES for 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-phenylpyridine is [2H]C([2H])([2H])c1c[c-]c(-c2nc3cccc(C)c3n2-c2c(C(C)C)cc(-c3ccc(C4([2H])CCC(C)(C)CC4)cc3)cc2C(C)C)c2oc3cc(-c4ccccc4)ccc3c12.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-phenylpyridine?

The InChIKey is GLVJGKZDLNNXHM-WIBAQLKLSA-N. The full InChI is InChI=1S/C53H53N2O.C11H8N.Ir/c1-32(2)44-29-41(38-20-18-37(19-21-38)39-25-27-53(7,8)28-26-39)30-45(33(3)4)50(44)55-49-35(6)13-12-16-46(49)54-52(55)43-23-17-34(5)48-42-24-22-40(31-47(42)56-51(43)48)36-14-10-9-11-15-36;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h9-22,24,29-33,39H,25-28H2,1-8H3;1-6,8-9H;/q2*-1;/i5D3,39D;;.

What are the key properties of 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-phenylpyridine?

1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-phenylpyridine has a molecular weight of 1084.45 g/mol, XLogP of 17.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-phenylpyridine is sourced from PubChem (CID 170537810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).