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

C54H43IrN3O-2 — CID 167387978

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

2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine (PubChem CID 167387978) has the molecular formula C54H43IrN3O-2 and a molecular weight of 942.18 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
• PubChem CID: 167387978
• Molecular Formula: C54H43IrN3O-2
• Molecular Weight: 942.18 g/mol
• Exact Mass: 942.30
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
• SMILES: CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C43H35N2O.C11H8N.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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-16,18-28H,1-4H3;1-6,8-9H;/q2*-1
• InChIKey: GTXQYDVZMMIHQX-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.18
LogP ≤ 5	14.52
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-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine (CID 167387978) is 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine.

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

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine is CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1.

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

The InChIKey is GTXQYDVZMMIHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35N2O.C11H8N.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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-16,18-28H,1-4H3;1-6,8-9H;/q2*-1;.

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

2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine has a molecular weight of 942.18 g/mol, XLogP of 14.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine is sourced from PubChem (CID 167387978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).