6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine

C43H32IrN4O-2 — CID 164827238

About 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine

6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine (PubChem CID 164827238) has the molecular formula C43H32IrN4O-2 and a molecular weight of 812.97 g/mol. Its IUPAC name is 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
• PubChem CID: 164827238
• Molecular Formula: C43H32IrN4O-2
• Molecular Weight: 812.97 g/mol
• Exact Mass: 813.22
• IUPAC Name: 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
• SMILES: CC(C)(C)c1cnc2nc(-c3[c-]ccc4c3oc3c5ccccc5ccc43)n(-c3ccccc3)c2c1.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C32H24N3O.C11H8N.Ir/c1-32(2,3)21-18-27-30(33-19-21)34-31(35(27)22-11-5-4-6-12-22)26-15-9-14-24-25-17-16-20-10-7-8-13-23(20)28(25)36-29(24)26;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-14,16-19H,1-3H3;1-6,8-9H;/q2*-1
• InChIKey: LMRNLPQXNPJLGP-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.97
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine?

The IUPAC name of 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine (CID 164827238) is 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine.

What is the SMILES notation for 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine?

The canonical SMILES for 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine is CC(C)(C)c1cnc2nc(-c3[c-]ccc4c3oc3c5ccccc5ccc43)n(-c3ccccc3)c2c1.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine?

The InChIKey is LMRNLPQXNPJLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N3O.C11H8N.Ir/c1-32(2,3)21-18-27-30(33-19-21)34-31(35(27)22-11-5-4-6-12-22)26-15-9-14-24-25-17-16-20-10-7-8-13-23(20)28(25)36-29(24)26;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-14,16-19H,1-3H3;1-6,8-9H;/q2*-1;.

What are the key properties of 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine?

6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine has a molecular weight of 812.97 g/mol, XLogP of 10.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 164827238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).