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

C50H44IrN4O-2 — CID 164826682

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

2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-4-methyl-6-phenylimidazo[4,5-c]pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine (PubChem CID 164826682) has the molecular formula C50H44IrN4O-2 and a molecular weight of 909.15 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-4-methyl-6-phenylimidazo[4,5-c]pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-4-methyl-6-phenylimidazo[4,5-c]pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine
• PubChem CID: 164826682
• Molecular Formula: C50H44IrN4O-2
• Molecular Weight: 909.15 g/mol
• Exact Mass: 909.32
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-4-methyl-6-phenylimidazo[4,5-c]pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine
• SMILES: Cc1c[c-]c(-c2ccc(C)cn2)cc1.Cc1nc(-c2ccccc2)cc2c1nc(-c1[c-]ccc3c1oc1ccccc13)n2-c1c(C(C)C)cccc1C(C)C.[Ir]
• InChI: InChI=1S/C37H32N3O.C13H12N.Ir/c1-22(2)26-16-11-17-27(23(3)4)35(26)40-32-21-31(25-13-7-6-8-14-25)38-24(5)34(32)39-37(40)30-19-12-18-29-28-15-9-10-20-33(28)41-36(29)30;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h6-18,20-23H,1-5H3;3-6,8-9H,1-2H3;/q2*-1
• InChIKey: YSKZRCUHCLQKKZ-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.15
LogP ≤ 5	13.17
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)-1-[2,6-di(propan-2-yl)phenyl]-4-methyl-6-phenylimidazo[4,5-c]pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-4-methyl-6-phenylimidazo[4,5-c]pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine (CID 164826682) is 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-4-methyl-6-phenylimidazo[4,5-c]pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine.

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-4-methyl-6-phenylimidazo[4,5-c]pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-4-methyl-6-phenylimidazo[4,5-c]pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine is Cc1c[c-]c(-c2ccc(C)cn2)cc1.Cc1nc(-c2ccccc2)cc2c1nc(-c1[c-]ccc3c1oc1ccccc13)n2-c1c(C(C)C)cccc1C(C)C.[Ir].

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

The InChIKey is YSKZRCUHCLQKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N3O.C13H12N.Ir/c1-22(2)26-16-11-17-27(23(3)4)35(26)40-32-21-31(25-13-7-6-8-14-25)38-24(5)34(32)39-37(40)30-19-12-18-29-28-15-9-10-20-33(28)41-36(29)30;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h6-18,20-23H,1-5H3;3-6,8-9H,1-2H3;/q2*-1;.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-4-methyl-6-phenylimidazo[4,5-c]pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine?

2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-4-methyl-6-phenylimidazo[4,5-c]pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine has a molecular weight of 909.15 g/mol, XLogP of 13.17, 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)-1-[2,6-di(propan-2-yl)phenyl]-4-methyl-6-phenylimidazo[4,5-c]pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 164826682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).