2-[4-(2,6-dimethylphenyl)-2-phenyl-7H-1-benzofuran-7-id-6-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C₆₀H₅₃IrN₃O-2 — CID 170517125

About 2-[4-(2,6-dimethylphenyl)-2-phenyl-7H-1-benzofuran-7-id-6-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

2-[4-(2,6-dimethylphenyl)-2-phenyl-7H-1-benzofuran-7-id-6-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 170517125) has the molecular formula C₆₀H₅₃IrN₃O-2 and a molecular weight of 1030.36 g/mol. Its IUPAC name is 2-[4-(2,6-dimethylphenyl)-2-phenyl-7H-1-benzofuran-7-id-6-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: 2-[4-(2,6-dimethylphenyl)-2-phenyl-7H-1-benzofuran-7-id-6-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 170517125
• Molecular Formula: C₆₀H₅₃IrN₃O-2
• Molecular Weight: 1030.36 g/mol
• Exact Mass: 1030.42
• IUPAC Name: 2-[4-(2,6-dimethylphenyl)-2-phenyl-7H-1-benzofuran-7-id-6-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• SMILES: Cc1cccc(C)c1-c1cc(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)[c-]c2oc(-c3ccccc3)cc12.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir]
• InChI: InChI=1S/C47H41N2O.C13H12N.Ir/c1-29(2)37-24-35(33-18-9-7-10-19-33)25-38(30(3)4)46(37)49-42-23-14-13-22-41(42)48-47(49)36-26-40(45-31(5)16-15-17-32(45)6)39-28-43(50-44(39)27-36)34-20-11-8-12-21-34;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h7-26,28-30H,1-6H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3
• InChIKey: WETVJTAGILZRLH-RUHQGNAASA-N
• XLogP: 16.27
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.36
LogP ≤ 5	16.27
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 2-[4-(2,6-dimethylphenyl)-2-phenyl-7H-1-benzofuran-7-id-6-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of 2-[4-(2,6-dimethylphenyl)-2-phenyl-7H-1-benzofuran-7-id-6-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 170517125) is 2-[4-(2,6-dimethylphenyl)-2-phenyl-7H-1-benzofuran-7-id-6-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for 2-[4-(2,6-dimethylphenyl)-2-phenyl-7H-1-benzofuran-7-id-6-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for 2-[4-(2,6-dimethylphenyl)-2-phenyl-7H-1-benzofuran-7-id-6-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is Cc1cccc(C)c1-c1cc(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)[c-]c2oc(-c3ccccc3)cc12.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].

What is the InChIKey of 2-[4-(2,6-dimethylphenyl)-2-phenyl-7H-1-benzofuran-7-id-6-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is WETVJTAGILZRLH-RUHQGNAASA-N. The full InChI is InChI=1S/C47H41N2O.C13H12N.Ir/c1-29(2)37-24-35(33-18-9-7-10-19-33)25-38(30(3)4)46(37)49-42-23-14-13-22-41(42)48-47(49)36-26-40(45-31(5)16-15-17-32(45)6)39-28-43(50-44(39)27-36)34-20-11-8-12-21-34;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h7-26,28-30H,1-6H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;.

What are the key properties of 2-[4-(2,6-dimethylphenyl)-2-phenyl-7H-1-benzofuran-7-id-6-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

2-[4-(2,6-dimethylphenyl)-2-phenyl-7H-1-benzofuran-7-id-6-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 1030.36 g/mol, XLogP of 16.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,6-dimethylphenyl)-2-phenyl-7H-1-benzofuran-7-id-6-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 170517125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170517125 — identifiers, structure, computed properties (public domain)

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