1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

C74H56IrN4O+ — CID 167339052

About 1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (PubChem CID 167339052) has the molecular formula C74H56IrN4O+ and a molecular weight of 1209.51 g/mol. Its IUPAC name is 1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.

Molecular Properties

• Compound Name: 1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
• PubChem CID: 167339052
• Molecular Formula: C74H56IrN4O+
• Molecular Weight: 1209.51 g/mol
• Exact Mass: 1209.41
• IUPAC Name: 1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.[Ir+3].[c-]1ccccc1-[n+]1[c-]n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21
• InChI: InChI=1S/C43H35N2O.C31H21N2.Ir/c1-27(2)36-24-32(30-16-9-6-10-17-30)25-37(28(3)4)41(36)45-39-21-12-11-20-38(39)44-43(45)35-19-13-18-34-33-23-22-31(26-40(33)46-42(34)35)29-14-7-5-8-15-29;1-4-13-24(14-5-1)27-19-12-20-28(25-15-6-2-7-16-25)31(27)33-23-32(26-17-8-3-9-18-26)29-21-10-11-22-30(29)33;/h5-18,20-28H,1-4H3;1-17,19-22H;/q2*-1;+3
• InChIKey: PIOAMUTWJMEYDO-UHFFFAOYSA-N
• XLogP: 18.81
• TPSA: 39.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1209.51
LogP ≤ 5	18.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

The IUPAC name of 1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (CID 167339052) is 1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.

What is the SMILES notation for 1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

The canonical SMILES for 1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.[Ir+3].[c-]1ccccc1-[n+]1[c-]n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21.

What is the InChIKey of 1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

The InChIKey is PIOAMUTWJMEYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35N2O.C31H21N2.Ir/c1-27(2)36-24-32(30-16-9-6-10-17-30)25-37(28(3)4)41(36)45-39-21-12-11-20-38(39)44-43(45)35-19-13-18-34-33-23-22-31(26-40(33)46-42(34)35)29-14-7-5-8-15-29;1-4-13-24(14-5-1)27-19-12-20-28(25-15-6-2-7-16-25)31(27)33-23-32(26-17-8-3-9-18-26)29-21-10-11-22-30(29)33;/h5-18,20-28H,1-4H3;1-17,19-22H;/q2*-1;+3.

What are the key properties of 1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole has a molecular weight of 1209.51 g/mol, XLogP of 18.81, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 167339052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).