2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine

C40H26IrN2O-2 — CID 156686685

About 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine

2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine (PubChem CID 156686685) has the molecular formula C40H26IrN2O-2 and a molecular weight of 742.88 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
• PubChem CID: 156686685
• Molecular Formula: C40H26IrN2O-2
• Molecular Weight: 742.88 g/mol
• Exact Mass: 743.17
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
• SMILES: [Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccc2c(oc3ccccc32)c1-c1cc(-c2ccccc2)ccn1
• InChI: InChI=1S/C23H14NO.C17H12N.Ir/c1-2-7-16(8-3-1)17-13-14-24-21(15-17)20-11-6-10-19-18-9-4-5-12-22(18)25-23(19)20;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h1-10,12-15H;1-9,11-13H;/q2*-1
• InChIKey: DDYCDUJGISSMFH-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.88
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine (CID 156686685) is 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine.

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

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine is [Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccc2c(oc3ccccc32)c1-c1cc(-c2ccccc2)ccn1.

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

The InChIKey is DDYCDUJGISSMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14NO.C17H12N.Ir/c1-2-7-16(8-3-1)17-13-14-24-21(15-17)20-11-6-10-19-18-9-4-5-12-22(18)25-23(19)20;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h1-10,12-15H;1-9,11-13H;/q2*-1;.

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

2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine has a molecular weight of 742.88 g/mol, XLogP of 10.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 156686685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).