2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]-6-phenylimidazo[4,5-b]pyridine;iridium;4-phenyl-2-phenylpyridine

C53H42IrN4O-2 — CID 164825795

About 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]-6-phenylimidazo[4,5-b]pyridine;iridium;4-phenyl-2-phenylpyridine

2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]-6-phenylimidazo[4,5-b]pyridine;iridium;4-phenyl-2-phenylpyridine (PubChem CID 164825795) has the molecular formula C53H42IrN4O-2 and a molecular weight of 943.16 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]-6-phenylimidazo[4,5-b]pyridine;iridium;4-phenyl-2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]-6-phenylimidazo[4,5-b]pyridine;iridium;4-phenyl-2-phenylpyridine
• PubChem CID: 164825795
• Molecular Formula: C53H42IrN4O-2
• Molecular Weight: 943.16 g/mol
• Exact Mass: 943.30
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]-6-phenylimidazo[4,5-b]pyridine;iridium;4-phenyl-2-phenylpyridine
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2cc(-c3ccccc3)cnc21.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
• InChI: InChI=1S/C36H30N3O.C17H12N.Ir/c1-22(2)26-15-10-16-27(23(3)4)33(26)39-35(30-18-11-17-29-28-14-8-9-19-32(28)40-34(29)30)38-31-20-25(21-37-36(31)39)24-12-6-5-7-13-24;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;/h5-17,19-23H,1-4H3;1-9,11-13H;/q2*-1
• InChIKey: ISVIWTWSESJHDY-UHFFFAOYSA-N
• XLogP: 13.91
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.16
LogP ≤ 5	13.91
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]-6-phenylimidazo[4,5-b]pyridine;iridium;4-phenyl-2-phenylpyridine?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]-6-phenylimidazo[4,5-b]pyridine;iridium;4-phenyl-2-phenylpyridine (CID 164825795) is 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]-6-phenylimidazo[4,5-b]pyridine;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]-6-phenylimidazo[4,5-b]pyridine;iridium;4-phenyl-2-phenylpyridine?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]-6-phenylimidazo[4,5-b]pyridine;iridium;4-phenyl-2-phenylpyridine is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2cc(-c3ccccc3)cnc21.[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]-6-phenylimidazo[4,5-b]pyridine;iridium;4-phenyl-2-phenylpyridine?

The InChIKey is ISVIWTWSESJHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N3O.C17H12N.Ir/c1-22(2)26-15-10-16-27(23(3)4)33(26)39-35(30-18-11-17-29-28-14-8-9-19-32(28)40-34(29)30)38-31-20-25(21-37-36(31)39)24-12-6-5-7-13-24;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;/h5-17,19-23H,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]-6-phenylimidazo[4,5-b]pyridine;iridium;4-phenyl-2-phenylpyridine?

2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]-6-phenylimidazo[4,5-b]pyridine;iridium;4-phenyl-2-phenylpyridine has a molecular weight of 943.16 g/mol, XLogP of 13.91, 7 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]-6-phenylimidazo[4,5-b]pyridine;iridium;4-phenyl-2-phenylpyridine is sourced from PubChem (CID 164825795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).