4,5-dimethyl-2-(4-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine

C40H28IrN2O-2 — CID 172506775

About 4,5-dimethyl-2-(4-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine

4,5-dimethyl-2-(4-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine (PubChem CID 172506775) has the molecular formula C40H28IrN2O-2 and a molecular weight of 744.89 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 4,5-dimethyl-2-(4-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine
• PubChem CID: 172506775
• Molecular Formula: C40H28IrN2O-2
• Molecular Weight: 744.89 g/mol
• Exact Mass: 745.18
• IUPAC Name: 4,5-dimethyl-2-(4-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine
• SMILES: Cc1cnc(-c2[c-]cc(-c3cccc4c3ccc3oc5ccccc5c34)cc2)cc1C.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C29H20NO.C11H8N.Ir/c1-18-16-26(30-17-19(18)2)21-12-10-20(11-13-21)22-7-5-8-24-23(22)14-15-28-29(24)25-6-3-4-9-27(25)31-28;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-12,14-17H,1-2H3;1-6,8-9H;/q2*-1
• InChIKey: GNVVSMFRDGXPMW-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.89
LogP ≤ 5	10.43
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 4,5-dimethyl-2-(4-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine?

The IUPAC name of 4,5-dimethyl-2-(4-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine (CID 172506775) is 4,5-dimethyl-2-(4-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine.

What is the SMILES notation for 4,5-dimethyl-2-(4-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine?

The canonical SMILES for 4,5-dimethyl-2-(4-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine is Cc1cnc(-c2[c-]cc(-c3cccc4c3ccc3oc5ccccc5c34)cc2)cc1C.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 4,5-dimethyl-2-(4-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine?

The InChIKey is GNVVSMFRDGXPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20NO.C11H8N.Ir/c1-18-16-26(30-17-19(18)2)21-12-10-20(11-13-21)22-7-5-8-24-23(22)14-15-28-29(24)25-6-3-4-9-27(25)31-28;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-12,14-17H,1-2H3;1-6,8-9H;/q2*-1;.

What are the key properties of 4,5-dimethyl-2-(4-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine?

4,5-dimethyl-2-(4-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine has a molecular weight of 744.89 g/mol, XLogP of 10.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethyl-2-(4-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 172506775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).