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

C69H62IrN4O-2 — CID 167338965

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

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium (PubChem CID 167338965) 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-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium.

Molecular Properties

• Compound Name: 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
• PubChem CID: 167338965
• 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-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
• SMILES: CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(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.[Ir]
• InChI: InChI=1S/C43H35N2O.C26H27N2.Ir/c1-27(2)36-25-32(31-23-21-30(22-24-31)29-13-6-5-7-14-29)26-37(28(3)4)41(36)45-39-19-10-9-18-38(39)44-43(45)35-17-12-16-34-33-15-8-11-20-40(33)46-42(34)35;1-17(2)21-9-8-10-22(18(3)4)25(21)28-24-12-7-6-11-23(24)27-26(28)20-15-13-19(5)14-16-20;/h5-16,18-28H,1-4H3;6-15,17-18H,1-5H3;/q2*-1;/i;5D3,17D,18D
• InChIKey: HARXQNGELMWOTL-YWFCHVMOSA-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-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium?

The IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium (CID 167338965) is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-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-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium?

The canonical SMILES for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium is CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(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.[Ir].

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

The InChIKey is HARXQNGELMWOTL-YWFCHVMOSA-N. The full InChI is InChI=1S/C43H35N2O.C26H27N2.Ir/c1-27(2)36-25-32(31-23-21-30(22-24-31)29-13-6-5-7-14-29)26-37(28(3)4)41(36)45-39-19-10-9-18-38(39)44-43(45)35-17-12-16-34-33-15-8-11-20-40(33)46-42(34)35;1-17(2)21-9-8-10-22(18(3)4)25(21)28-24-12-7-6-11-23(24)27-26(28)20-15-13-19(5)14-16-20;/h5-16,18-28H,1-4H3;6-15,17-18H,1-5H3;/q2*-1;/i;5D3,17D,18D;.

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

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-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-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium is sourced from PubChem (CID 167338965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).