2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)

C41H30IrN3O — CID 59500229

About 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)

2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine) (PubChem CID 59500229) has the molecular formula C41H30IrN3O and a molecular weight of 772.93 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine).

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)
• PubChem CID: 59500229
• Molecular Formula: C41H30IrN3O
• Molecular Weight: 772.93 g/mol
• Exact Mass: 773.20
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)
• SMILES: Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[Ir+3].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1
• InChI: InChI=1S/C17H10NO.2C12H10N.Ir/c1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h1-7,9-11H;2*2-7,9H,1H3;/q3*-1;+3
• InChIKey: JPROJMOEKXDZOE-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.93
LogP ≤ 5	10.16
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)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine) (CID 59500229) is 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine).

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

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine) is Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[Ir+3].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.

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

The InChIKey is JPROJMOEKXDZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10NO.2C12H10N.Ir/c1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h1-7,9-11H;2*2-7,9H,1H3;/q3*-1;+3.

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

2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine) has a molecular weight of 772.93 g/mol, XLogP of 10.16, 3 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)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine) is sourced from PubChem (CID 59500229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).