2-(3H-dibenzofuran-3-id-4-yl)pyridine;1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-phenylpyridine

C53H36IrN3O — CID 168745315

About 2-(3H-dibenzofuran-3-id-4-yl)pyridine;1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-phenylpyridine

2-(3H-dibenzofuran-3-id-4-yl)pyridine;1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-phenylpyridine (PubChem CID 168745315) has the molecular formula C53H36IrN3O and a molecular weight of 923.11 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)pyridine;1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)pyridine;1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-phenylpyridine
• PubChem CID: 168745315
• Molecular Formula: C53H36IrN3O
• Molecular Weight: 923.11 g/mol
• Exact Mass: 923.25
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)pyridine;1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-phenylpyridine
• SMILES: Cc1[c-]c(-c2nccc3c2ccc2c4ccccc4ccc32)cc(C)c1.[Ir+3].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C25H18N.C17H10NO.C11H8N.Ir/c1-16-13-17(2)15-19(14-16)25-24-10-9-21-20-6-4-3-5-18(20)7-8-22(21)23(24)11-12-26-25;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-14H,1-2H3;1-7,9-11H;1-6,8-9H;/q3*-1;+3
• InChIKey: FJPBXQAGJRRPPN-UHFFFAOYSA-N
• XLogP: 13.62
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.11
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-phenylpyridine?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-phenylpyridine (CID 168745315) is 2-(3H-dibenzofuran-3-id-4-yl)pyridine;1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-phenylpyridine.

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)pyridine;1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-phenylpyridine?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)pyridine;1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-phenylpyridine is Cc1[c-]c(-c2nccc3c2ccc2c4ccccc4ccc32)cc(C)c1.[Ir+3].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-phenylpyridine?

The InChIKey is FJPBXQAGJRRPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N.C17H10NO.C11H8N.Ir/c1-16-13-17(2)15-19(14-16)25-24-10-9-21-20-6-4-3-5-18(20)7-8-22(21)23(24)11-12-26-25;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-14H,1-2H3;1-7,9-11H;1-6,8-9H;/q3*-1;+3.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-phenylpyridine?

2-(3H-dibenzofuran-3-id-4-yl)pyridine;1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-phenylpyridine has a molecular weight of 923.11 g/mol, XLogP of 13.62, 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;1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-phenylpyridine is sourced from PubChem (CID 168745315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).