2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine

C47H40IrN4O-2 — CID 164825390

About 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine

2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine (PubChem CID 164825390) has the molecular formula C47H40IrN4O-2 and a molecular weight of 869.08 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;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine.

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;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine
• PubChem CID: 164825390
• Molecular Formula: C47H40IrN4O-2
• Molecular Weight: 869.08 g/mol
• Exact Mass: 869.28
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2c3ccccc3cnc21.Cc1c[c-]c(-c2ccc(C)cn2)cc1.[Ir]
• InChI: InChI=1S/C34H28N3O.C13H12N.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;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-16,18-21H,1-4H3;3-6,8-9H,1-2H3;/q2*-1
• InChIKey: UORWZNIJPLFLLO-UHFFFAOYSA-N
• XLogP: 12.35
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.08
LogP ≤ 5	12.35
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;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine?

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;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine (CID 164825390) is 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine.

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;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine?

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;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2c3ccccc3cnc21.Cc1c[c-]c(-c2ccc(C)cn2)cc1.[Ir].

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;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine?

The InChIKey is UORWZNIJPLFLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N3O.C13H12N.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;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-16,18-21H,1-4H3;3-6,8-9H,1-2H3;/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;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine?

2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine has a molecular weight of 869.08 g/mol, XLogP of 12.35, 5 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;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 164825390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).