2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;4-phenyl-2-phenylpyridine

C51H40IrN4O-2 — CID 164824768

About 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;4-phenyl-2-phenylpyridine

2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;4-phenyl-2-phenylpyridine (PubChem CID 164824768) has the molecular formula C51H40IrN4O-2 and a molecular weight of 917.13 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;4-phenyl-2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;4-phenyl-2-phenylpyridine
• PubChem CID: 164824768
• Molecular Formula: C51H40IrN4O-2
• Molecular Weight: 917.13 g/mol
• Exact Mass: 917.28
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;4-phenyl-2-phenylpyridine
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2c3ccccc3cnc21.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
• InChI: InChI=1S/C34H28N3O.C17H12N.Ir/c1-20(2)23-14-9-15-24(21(3)4)31(23)37-33(36-30-25-12-6-5-11-22(25)19-35-34(30)37)28-17-10-16-27-26-13-7-8-18-29(26)38-32(27)28;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;/h5-16,18-21H,1-4H3;1-9,11-13H;/q2*-1
• InChIKey: LMQZSRSRKFQAEH-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.13
LogP ≤ 5	13.40
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 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;4-phenyl-2-phenylpyridine?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;4-phenyl-2-phenylpyridine (CID 164824768) is 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;4-phenyl-2-phenylpyridine.

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;4-phenyl-2-phenylpyridine?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;4-phenyl-2-phenylpyridine is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2c3ccccc3cnc21.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;4-phenyl-2-phenylpyridine?

The InChIKey is LMQZSRSRKFQAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N3O.C17H12N.Ir/c1-20(2)23-14-9-15-24(21(3)4)31(23)37-33(36-30-25-12-6-5-11-22(25)19-35-34(30)37)28-17-10-16-27-26-13-7-8-18-29(26)38-32(27)28;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;/h5-16,18-21H,1-4H3;1-9,11-13H;/q2*-1;.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;4-phenyl-2-phenylpyridine?

2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;4-phenyl-2-phenylpyridine has a molecular weight of 917.13 g/mol, XLogP of 13.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;4-phenyl-2-phenylpyridine is sourced from PubChem (CID 164824768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).