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

C48H42IrN4O-2 — CID 164825367

About 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]-4-methylimidazo[4,5-c]quinoline;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]-4-methylimidazo[4,5-c]quinoline;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine (PubChem CID 164825367) has the molecular formula C48H42IrN4O-2 and a molecular weight of 883.11 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]-4-methylimidazo[4,5-c]quinoline;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]-4-methylimidazo[4,5-c]quinoline;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine
• PubChem CID: 164825367
• Molecular Formula: C48H42IrN4O-2
• Molecular Weight: 883.11 g/mol
• Exact Mass: 883.30
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]-4-methylimidazo[4,5-c]quinoline;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine
• SMILES: Cc1c[c-]c(-c2ccc(C)cn2)cc1.Cc1nc2ccccc2c2nc(-c3[c-]ccc4c3oc3ccccc34)n(-c3c(C(C)C)cccc3C(C)C)c12.[Ir]
• InChI: InChI=1S/C35H30N3O.C13H12N.Ir/c1-20(2)23-14-10-15-24(21(3)4)33(23)38-32-22(5)36-29-18-8-6-13-27(29)31(32)37-35(38)28-17-11-16-26-25-12-7-9-19-30(25)39-34(26)28;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h6-16,18-21H,1-5H3;3-6,8-9H,1-2H3;/q2*-1
• InChIKey: YARFLFZMMZIZHS-UHFFFAOYSA-N
• XLogP: 12.66
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.11
LogP ≤ 5	12.66
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]-4-methylimidazo[4,5-c]quinoline;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]-4-methylimidazo[4,5-c]quinoline;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine (CID 164825367) is 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]-4-methylimidazo[4,5-c]quinoline;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]-4-methylimidazo[4,5-c]quinoline;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]-4-methylimidazo[4,5-c]quinoline;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine is Cc1c[c-]c(-c2ccc(C)cn2)cc1.Cc1nc2ccccc2c2nc(-c3[c-]ccc4c3oc3ccccc34)n(-c3c(C(C)C)cccc3C(C)C)c12.[Ir].

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]-4-methylimidazo[4,5-c]quinoline;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine?

The InChIKey is YARFLFZMMZIZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N3O.C13H12N.Ir/c1-20(2)23-14-10-15-24(21(3)4)33(23)38-32-22(5)36-29-18-8-6-13-27(29)31(32)37-35(38)28-17-11-16-26-25-12-7-9-19-30(25)39-34(26)28;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h6-16,18-21H,1-5H3;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]-4-methylimidazo[4,5-c]quinoline;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]-4-methylimidazo[4,5-c]quinoline;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine has a molecular weight of 883.11 g/mol, XLogP of 12.66, 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]-4-methylimidazo[4,5-c]quinoline;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 164825367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).