iridium(3+);10-(3-methyl-2H-imidazol-2-id-1-yl)-7-phenyl-9H-[1]benzofuro[2,3-b]carbazol-9-ide;2-phenylpyridine

C39H27IrN4O — CID 164796292

About iridium(3+);10-(3-methyl-2H-imidazol-2-id-1-yl)-7-phenyl-9H-[1]benzofuro[2,3-b]carbazol-9-ide;2-phenylpyridine

iridium(3+);10-(3-methyl-2H-imidazol-2-id-1-yl)-7-phenyl-9H-[1]benzofuro[2,3-b]carbazol-9-ide;2-phenylpyridine (PubChem CID 164796292) has the molecular formula C39H27IrN4O and a molecular weight of 759.89 g/mol. Its IUPAC name is iridium(3+);10-(3-methyl-2H-imidazol-2-id-1-yl)-7-phenyl-9H-[1]benzofuro[2,3-b]carbazol-9-ide;2-phenylpyridine.

Molecular Properties

• Compound Name: iridium(3+);10-(3-methyl-2H-imidazol-2-id-1-yl)-7-phenyl-9H-[1]benzofuro[2,3-b]carbazol-9-ide;2-phenylpyridine
• PubChem CID: 164796292
• Molecular Formula: C39H27IrN4O
• Molecular Weight: 759.89 g/mol
• Exact Mass: 760.18
• IUPAC Name: iridium(3+);10-(3-methyl-2H-imidazol-2-id-1-yl)-7-phenyl-9H-[1]benzofuro[2,3-b]carbazol-9-ide;2-phenylpyridine
• SMILES: CN1C=CN(c2[c-]cc3c(c2)c2cc4c(cc2n3-c2ccccc2)oc2ccccc24)[CH-]1.[Ir+3].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C28H19N3O.C11H8N.Ir/c1-29-13-14-30(18-29)20-11-12-25-22(15-20)23-16-24-21-9-5-6-10-27(21)32-28(24)17-26(23)31(25)19-7-3-2-4-8-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-10,12-18H,1H3;1-6,8-9H;/q-2;-1;+3
• InChIKey: NBLIHJBMTCGPGS-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 37.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.89
LogP ≤ 5	9.37
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 iridium(3+);10-(3-methyl-2H-imidazol-2-id-1-yl)-7-phenyl-9H-[1]benzofuro[2,3-b]carbazol-9-ide;2-phenylpyridine?

The IUPAC name of iridium(3+);10-(3-methyl-2H-imidazol-2-id-1-yl)-7-phenyl-9H-[1]benzofuro[2,3-b]carbazol-9-ide;2-phenylpyridine (CID 164796292) is iridium(3+);10-(3-methyl-2H-imidazol-2-id-1-yl)-7-phenyl-9H-[1]benzofuro[2,3-b]carbazol-9-ide;2-phenylpyridine.

What is the SMILES notation for iridium(3+);10-(3-methyl-2H-imidazol-2-id-1-yl)-7-phenyl-9H-[1]benzofuro[2,3-b]carbazol-9-ide;2-phenylpyridine?

The canonical SMILES for iridium(3+);10-(3-methyl-2H-imidazol-2-id-1-yl)-7-phenyl-9H-[1]benzofuro[2,3-b]carbazol-9-ide;2-phenylpyridine is CN1C=CN(c2[c-]cc3c(c2)c2cc4c(cc2n3-c2ccccc2)oc2ccccc24)[CH-]1.[Ir+3].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium(3+);10-(3-methyl-2H-imidazol-2-id-1-yl)-7-phenyl-9H-[1]benzofuro[2,3-b]carbazol-9-ide;2-phenylpyridine?

The InChIKey is NBLIHJBMTCGPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O.C11H8N.Ir/c1-29-13-14-30(18-29)20-11-12-25-22(15-20)23-16-24-21-9-5-6-10-27(21)32-28(24)17-26(23)31(25)19-7-3-2-4-8-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-10,12-18H,1H3;1-6,8-9H;/q-2;-1;+3.

What are the key properties of iridium(3+);10-(3-methyl-2H-imidazol-2-id-1-yl)-7-phenyl-9H-[1]benzofuro[2,3-b]carbazol-9-ide;2-phenylpyridine?

iridium(3+);10-(3-methyl-2H-imidazol-2-id-1-yl)-7-phenyl-9H-[1]benzofuro[2,3-b]carbazol-9-ide;2-phenylpyridine has a molecular weight of 759.89 g/mol, XLogP of 9.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);10-(3-methyl-2H-imidazol-2-id-1-yl)-7-phenyl-9H-[1]benzofuro[2,3-b]carbazol-9-ide;2-phenylpyridine is sourced from PubChem (CID 164796292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).