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

C42H36IrN3O- — CID 162462430

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

1-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium;iridium;2-phenylpyridine (PubChem CID 162462430) has the molecular formula C42H36IrN3O- and a molecular weight of 790.99 g/mol. Its IUPAC name is 1-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 1-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium;iridium;2-phenylpyridine
• PubChem CID: 162462430
• Molecular Formula: C42H36IrN3O-
• Molecular Weight: 790.99 g/mol
• Exact Mass: 791.25
• IUPAC Name: 1-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium;iridium;2-phenylpyridine
• SMILES: CC(C)c1cccc(C(C)C)c1-[n+]1cn(-c2[c-]ccc3c2oc2ccccc23)c2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C31H28N2O.C11H8N.Ir/c1-20(2)22-12-9-13-23(21(3)4)30(22)33-19-32(26-15-6-7-16-27(26)33)28-17-10-14-25-24-11-5-8-18-29(24)34-31(25)28;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-16,18-21H,1-4H3;1-6,8-9H;/q;-1
• InChIKey: HXAIMBXXRAEDSO-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.99
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium;iridium;2-phenylpyridine?

The IUPAC name of 1-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium;iridium;2-phenylpyridine (CID 162462430) is 1-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium;iridium;2-phenylpyridine.

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

The canonical SMILES for 1-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium;iridium;2-phenylpyridine is CC(C)c1cccc(C(C)C)c1-[n+]1cn(-c2[c-]ccc3c2oc2ccccc23)c2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1.

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

The InChIKey is HXAIMBXXRAEDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O.C11H8N.Ir/c1-20(2)22-12-9-13-23(21(3)4)30(22)33-19-32(26-15-6-7-16-27(26)33)28-17-10-14-25-24-11-5-8-18-29(24)34-31(25)28;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-16,18-21H,1-4H3;1-6,8-9H;/q;-1;.

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

1-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium;iridium;2-phenylpyridine has a molecular weight of 790.99 g/mol, XLogP of 10.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium;iridium;2-phenylpyridine is sourced from PubChem (CID 162462430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).