2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)imidazole;iridium;2-phenylpyridine

C44H29IrN3O-2 — CID 166010889

About 2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)imidazole;iridium;2-phenylpyridine

2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)imidazole;iridium;2-phenylpyridine (PubChem CID 166010889) has the molecular formula C44H29IrN3O-2 and a molecular weight of 807.95 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)imidazole;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)imidazole;iridium;2-phenylpyridine
• PubChem CID: 166010889
• Molecular Formula: C44H29IrN3O-2
• Molecular Weight: 807.95 g/mol
• Exact Mass: 808.20
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)imidazole;iridium;2-phenylpyridine
• SMILES: [Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nccn1-c1c(-c2ccccc2)cccc1-c1ccccc1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C33H21N2O.C11H8N.Ir/c1-3-11-23(12-4-1)25-16-9-17-26(24-13-5-2-6-14-24)31(25)35-22-21-34-33(35)29-19-10-18-28-27-15-7-8-20-30(27)36-32(28)29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-18,20-22H;1-6,8-9H;/q2*-1
• InChIKey: DUJYBBJITWBQLG-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.95
LogP ≤ 5	11.12
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-(2,6-diphenylphenyl)imidazole;iridium;2-phenylpyridine?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)imidazole;iridium;2-phenylpyridine (CID 166010889) is 2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)imidazole;iridium;2-phenylpyridine.

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)imidazole;iridium;2-phenylpyridine?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)imidazole;iridium;2-phenylpyridine is [Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nccn1-c1c(-c2ccccc2)cccc1-c1ccccc1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)imidazole;iridium;2-phenylpyridine?

The InChIKey is DUJYBBJITWBQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N2O.C11H8N.Ir/c1-3-11-23(12-4-1)25-16-9-17-26(24-13-5-2-6-14-24)31(25)35-22-21-34-33(35)29-19-10-18-28-27-15-7-8-20-30(27)36-32(28)29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-18,20-22H;1-6,8-9H;/q2*-1;.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)imidazole;iridium;2-phenylpyridine?

2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)imidazole;iridium;2-phenylpyridine has a molecular weight of 807.95 g/mol, XLogP of 11.12, 5 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-(2,6-diphenylphenyl)imidazole;iridium;2-phenylpyridine is sourced from PubChem (CID 166010889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).