1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-(4-phenylphenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium

C69H62IrN4O-2 — CID 167339134

About 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-(4-phenylphenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-(4-phenylphenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium (PubChem CID 167339134) has the molecular formula C69H62IrN4O-2 and a molecular weight of 1160.53 g/mol. Its IUPAC name is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-(4-phenylphenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium.

Molecular Properties

• Compound Name: 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-(4-phenylphenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
• PubChem CID: 167339134
• Molecular Formula: C69H62IrN4O-2
• Molecular Weight: 1160.53 g/mol
• Exact Mass: 1160.49
• IUPAC Name: 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-(4-phenylphenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C([2H])(C)C)cccc2C([2H])(C)C)cc1-c1ccc(-c2ccccc2)cc1.[Ir]
• InChI: InChI=1S/C38H35N2.C31H27N2O.Ir/c1-25(2)32-14-11-15-33(26(3)4)37(32)40-36-17-10-9-16-35(36)39-38(40)31-19-18-27(5)34(24-31)30-22-20-29(21-23-30)28-12-7-6-8-13-28;1-19(2)21-12-9-13-22(20(3)4)29(21)33-27-17-7-6-16-26(27)32-31(33)25-15-10-14-24-23-11-5-8-18-28(23)34-30(24)25;/h6-18,20-26H,1-5H3;5-14,16-20H,1-4H3;/q2*-1;/i5D3,25D,26D
• InChIKey: DOOXXTKYNXEBAX-PPDJREBLSA-N
• XLogP: 19.02
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1160.53
LogP ≤ 5	19.02
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-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-(4-phenylphenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium?

The IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-(4-phenylphenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium (CID 167339134) is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-(4-phenylphenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium.

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

The canonical SMILES for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-(4-phenylphenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C([2H])(C)C)cccc2C([2H])(C)C)cc1-c1ccc(-c2ccccc2)cc1.[Ir].

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

The InChIKey is DOOXXTKYNXEBAX-PPDJREBLSA-N. The full InChI is InChI=1S/C38H35N2.C31H27N2O.Ir/c1-25(2)32-14-11-15-33(26(3)4)37(32)40-36-17-10-9-16-35(36)39-38(40)31-19-18-27(5)34(24-31)30-22-20-29(21-23-30)28-12-7-6-8-13-28;1-19(2)21-12-9-13-22(20(3)4)29(21)33-27-17-7-6-16-26(27)32-31(33)25-15-10-14-24-23-11-5-8-18-28(23)34-30(24)25;/h6-18,20-26H,1-5H3;5-14,16-20H,1-4H3;/q2*-1;/i5D3,25D,26D;;.

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

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-(4-phenylphenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium has a molecular weight of 1160.53 g/mol, XLogP of 19.02, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-(4-phenylphenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium is sourced from PubChem (CID 167339134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).