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

C64H60IrN4O-2 — CID 176751437

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

1-[2,6-di(propan-2-yl)phenyl]-2-(4-methyl-3-phenylbenzene-6-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium (PubChem CID 176751437) has the molecular formula C64H60IrN4O-2 and a molecular weight of 1096.45 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-(4-methyl-3-phenylbenzene-6-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-2-(4-methyl-3-phenylbenzene-6-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium
• PubChem CID: 176751437
• Molecular Formula: C64H60IrN4O-2
• Molecular Weight: 1096.45 g/mol
• Exact Mass: 1096.46
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-2-(4-methyl-3-phenylbenzene-6-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium
• SMILES: Cc1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cccc2C(C)C)cc1-c1ccccc1.[2H]C([2H])([2H])c1cccc2c1oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cccc3C(C)C)[c-]ccc12.[Ir]
• InChI: InChI=1S/C32H29N2O.C32H31N2.Ir/c1-19(2)22-12-9-13-23(20(3)4)29(22)34-28-18-7-6-17-27(28)33-32(34)26-16-10-15-25-24-14-8-11-21(5)30(24)35-31(25)26;1-21(2)26-14-11-15-27(22(3)4)31(26)34-30-17-10-9-16-29(30)33-32(34)25-19-18-23(5)28(20-25)24-12-7-6-8-13-24;/h6-15,17-20H,1-5H3;6-18,20-22H,1-5H3;/q2*-1;/i5D3
• InChIKey: QQGPFZFCXZAPAC-YLSPSJLGSA-N
• XLogP: 17.66
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1096.45
LogP ≤ 5	17.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-(4-methyl-3-phenylbenzene-6-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium (CID 176751437) is 1-[2,6-di(propan-2-yl)phenyl]-2-(4-methyl-3-phenylbenzene-6-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium.

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

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-(4-methyl-3-phenylbenzene-6-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium is Cc1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cccc2C(C)C)cc1-c1ccccc1.[2H]C([2H])([2H])c1cccc2c1oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cccc3C(C)C)[c-]ccc12.[Ir].

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

The InChIKey is QQGPFZFCXZAPAC-YLSPSJLGSA-N. The full InChI is InChI=1S/C32H29N2O.C32H31N2.Ir/c1-19(2)22-12-9-13-23(20(3)4)29(22)34-28-18-7-6-17-27(28)33-32(34)26-16-10-15-25-24-14-8-11-21(5)30(24)35-31(25)26;1-21(2)26-14-11-15-27(22(3)4)31(26)34-30-17-10-9-16-29(30)33-32(34)25-19-18-23(5)28(20-25)24-12-7-6-8-13-24;/h6-15,17-20H,1-5H3;6-18,20-22H,1-5H3;/q2*-1;/i5D3;;.

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

1-[2,6-di(propan-2-yl)phenyl]-2-(4-methyl-3-phenylbenzene-6-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium has a molecular weight of 1096.45 g/mol, XLogP of 17.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-2-(4-methyl-3-phenylbenzene-6-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium is sourced from PubChem (CID 176751437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).