iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-c]isoquinoline;2-phenylpyridine

C47H32IrN4O-2 — CID 164826548

About iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-c]isoquinoline;2-phenylpyridine

iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-c]isoquinoline;2-phenylpyridine (PubChem CID 164826548) has the molecular formula C47H32IrN4O-2 and a molecular weight of 861.02 g/mol. Its IUPAC name is iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-c]isoquinoline;2-phenylpyridine.

Molecular Properties

• Compound Name: iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-c]isoquinoline;2-phenylpyridine
• PubChem CID: 164826548
• Molecular Formula: C47H32IrN4O-2
• Molecular Weight: 861.02 g/mol
• Exact Mass: 861.22
• IUPAC Name: iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-c]isoquinoline;2-phenylpyridine
• SMILES: Cc1nc2nc(-c3[c-]cc(C)c4c3oc3cc(-c5ccccc5)ccc34)n(-c3ccccc3)c2c2ccccc12.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C36H24N3O.C11H8N.Ir/c1-22-17-19-30(34-32(22)29-20-18-25(21-31(29)40-34)24-11-5-3-6-12-24)36-38-35-33(39(36)26-13-7-4-8-14-26)28-16-10-9-15-27(28)23(2)37-35;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-18,20-21H,1-2H3;1-6,8-9H;/q2*-1
• InChIKey: AVGJYUCJONJVHR-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.02
LogP ≤ 5	11.77
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;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-c]isoquinoline;2-phenylpyridine?

The IUPAC name of iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-c]isoquinoline;2-phenylpyridine (CID 164826548) is iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-c]isoquinoline;2-phenylpyridine.

What is the SMILES notation for iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-c]isoquinoline;2-phenylpyridine?

The canonical SMILES for iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-c]isoquinoline;2-phenylpyridine is Cc1nc2nc(-c3[c-]cc(C)c4c3oc3cc(-c5ccccc5)ccc34)n(-c3ccccc3)c2c2ccccc12.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-c]isoquinoline;2-phenylpyridine?

The InChIKey is AVGJYUCJONJVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N3O.C11H8N.Ir/c1-22-17-19-30(34-32(22)29-20-18-25(21-31(29)40-34)24-11-5-3-6-12-24)36-38-35-33(39(36)26-13-7-4-8-14-26)28-16-10-9-15-27(28)23(2)37-35;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-18,20-21H,1-2H3;1-6,8-9H;/q2*-1;.

What are the key properties of iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-c]isoquinoline;2-phenylpyridine?

iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-c]isoquinoline;2-phenylpyridine has a molecular weight of 861.02 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-c]isoquinoline;2-phenylpyridine is sourced from PubChem (CID 164826548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).