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

C50H39IrN5O-2 — CID 164826002

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

2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium;4-phenyl-2-phenylpyridine (PubChem CID 164826002) has the molecular formula C50H39IrN5O-2 and a molecular weight of 918.11 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]cinnoline;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]cinnoline;iridium;4-phenyl-2-phenylpyridine
• PubChem CID: 164826002
• Molecular Formula: C50H39IrN5O-2
• Molecular Weight: 918.11 g/mol
• Exact Mass: 918.28
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium;4-phenyl-2-phenylpyridine
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2c3ccccc3nnc21.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
• InChI: InChI=1S/C33H27N4O.C17H12N.Ir/c1-19(2)21-13-9-14-22(20(3)4)30(21)37-32(34-29-25-12-5-7-17-27(25)35-36-33(29)37)26-16-10-15-24-23-11-6-8-18-28(23)38-31(24)26;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;/h5-15,17-20H,1-4H3;1-9,11-13H;/q2*-1
• InChIKey: YJQYKOSLDGXCHW-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.11
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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]cinnoline;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]cinnoline;iridium;4-phenyl-2-phenylpyridine (CID 164826002) is 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;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]cinnoline;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]cinnoline;iridium;4-phenyl-2-phenylpyridine is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2c3ccccc3nnc21.[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]cinnoline;iridium;4-phenyl-2-phenylpyridine?

The InChIKey is YJQYKOSLDGXCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N4O.C17H12N.Ir/c1-19(2)21-13-9-14-22(20(3)4)30(21)37-32(34-29-25-12-5-7-17-27(25)35-36-33(29)37)26-16-10-15-24-23-11-6-8-18-28(23)38-31(24)26;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;/h5-15,17-20H,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]cinnoline;iridium;4-phenyl-2-phenylpyridine?

2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium;4-phenyl-2-phenylpyridine has a molecular weight of 918.11 g/mol, XLogP of 12.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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]cinnoline;iridium;4-phenyl-2-phenylpyridine is sourced from PubChem (CID 164826002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).