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

C46H39IrN5O-2 — CID 164825588

About 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;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]imidazo[4,5-c]cinnoline;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine (PubChem CID 164825588) has the molecular formula C46H39IrN5O-2 and a molecular weight of 870.07 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;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]imidazo[4,5-c]cinnoline;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine
• PubChem CID: 164825588
• Molecular Formula: C46H39IrN5O-2
• Molecular Weight: 870.07 g/mol
• Exact Mass: 870.28
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2c3ccccc3nnc21.Cc1c[c-]c(-c2ccc(C)cn2)cc1.[Ir]
• InChI: InChI=1S/C33H27N4O.C13H12N.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;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-15,17-20H,1-4H3;3-6,8-9H,1-2H3;/q2*-1
• InChIKey: CBSLCZMXWGHZIJ-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.07
LogP ≤ 5	11.75
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;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]imidazo[4,5-c]cinnoline;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine (CID 164825588) is 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;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]imidazo[4,5-c]cinnoline;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]imidazo[4,5-c]cinnoline;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2c3ccccc3nnc21.Cc1c[c-]c(-c2ccc(C)cn2)cc1.[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;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine?

The InChIKey is CBSLCZMXWGHZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N4O.C13H12N.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;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-15,17-20H,1-4H3;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]imidazo[4,5-c]cinnoline;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]imidazo[4,5-c]cinnoline;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine has a molecular weight of 870.07 g/mol, XLogP of 11.75, 5 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;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 164825588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).