tris(2-(3H-dibenzofuran-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+)

C72H57IrN6O3 — CID 59348193

About tris(2-(3H-dibenzofuran-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+)

tris(2-(3H-dibenzofuran-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+) (PubChem CID 59348193) has the molecular formula C72H57IrN6O3 and a molecular weight of 1246.50 g/mol. Its IUPAC name is tris(2-(3H-dibenzofuran-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+).

Molecular Properties

• Compound Name: tris(2-(3H-dibenzofuran-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+)
• PubChem CID: 59348193
• Molecular Formula: C72H57IrN6O3
• Molecular Weight: 1246.50 g/mol
• Exact Mass: 1246.41
• IUPAC Name: tris(2-(3H-dibenzofuran-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+)
• SMILES: Cc1cc(C)c(-n2ccnc2-c2[c-]cc3oc4ccccc4c3c2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cc3oc4ccccc4c3c2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cc3oc4ccccc4c3c2)c(C)c1.[Ir+3]
• InChI: InChI=1S/3C24H19N2O.Ir/c3*1-15-12-16(2)23(17(3)13-15)26-11-10-25-24(26)18-8-9-22-20(14-18)19-6-4-5-7-21(19)27-22;/h3*4-7,9-14H,1-3H3;/q3*-1;+3
• InChIKey: MVWYXGFDNRQFAC-UHFFFAOYSA-N
• XLogP: 18.49
• TPSA: 92.88 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1246.50
LogP ≤ 5	18.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(2-(3H-dibenzofuran-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+)?

The IUPAC name of tris(2-(3H-dibenzofuran-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+) (CID 59348193) is tris(2-(3H-dibenzofuran-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+).

What is the SMILES notation for tris(2-(3H-dibenzofuran-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+)?

The canonical SMILES for tris(2-(3H-dibenzofuran-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+) is Cc1cc(C)c(-n2ccnc2-c2[c-]cc3oc4ccccc4c3c2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cc3oc4ccccc4c3c2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cc3oc4ccccc4c3c2)c(C)c1.[Ir+3].

What is the InChIKey of tris(2-(3H-dibenzofuran-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+)?

The InChIKey is MVWYXGFDNRQFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H19N2O.Ir/c3*1-15-12-16(2)23(17(3)13-15)26-11-10-25-24(26)18-8-9-22-20(14-18)19-6-4-5-7-21(19)27-22;/h3*4-7,9-14H,1-3H3;/q3*-1;+3.

What are the key properties of tris(2-(3H-dibenzofuran-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+)?

tris(2-(3H-dibenzofuran-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+) has a molecular weight of 1246.50 g/mol, XLogP of 18.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-(3H-dibenzofuran-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+) is sourced from PubChem (CID 59348193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).