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

C45H37IrN5O-2 — CID 164825763

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

2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 164825763) has the molecular formula C45H37IrN5O-2 and a molecular weight of 859.06 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;2-phenyl-5-(trideuteriomethyl)pyridine.

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;2-phenyl-5-(trideuteriomethyl)pyridine
• PubChem CID: 164825763
• Molecular Formula: C45H37IrN5O-2
• Molecular Weight: 859.06 g/mol
• Exact Mass: 859.28
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2c3ccccc3nnc21.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C33H27N4O.C12H10N.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;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-15,17-20H,1-4H3;2-5,7-9H,1H3;/q2*-1;/i;1D3
• InChIKey: BTUDHIBAPLQMMO-ICMJTWPQSA-N
• XLogP: 11.44
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.06
LogP ≤ 5	11.44
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;2-phenyl-5-(trideuteriomethyl)pyridine?

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;2-phenyl-5-(trideuteriomethyl)pyridine (CID 164825763) is 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium;2-phenyl-5-(trideuteriomethyl)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]cinnoline;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

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;2-phenyl-5-(trideuteriomethyl)pyridine is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2c3ccccc3nnc21.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[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]cinnoline;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The InChIKey is BTUDHIBAPLQMMO-ICMJTWPQSA-N. The full InChI is InChI=1S/C33H27N4O.C12H10N.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;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-15,17-20H,1-4H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;.

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;2-phenyl-5-(trideuteriomethyl)pyridine?

2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 859.06 g/mol, XLogP of 11.44, 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;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 164825763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).