tris(1-(2,6-dimethylphenyl)-5-methyl-4-phenylimidazole);iridium(3+)

C54H51IrN6 — CID 58401355

About tris(1-(2,6-dimethylphenyl)-5-methyl-4-phenylimidazole);iridium(3+)

tris(1-(2,6-dimethylphenyl)-5-methyl-4-phenylimidazole);iridium(3+) (PubChem CID 58401355) has the molecular formula C54H51IrN6 and a molecular weight of 976.26 g/mol. Its IUPAC name is tris(1-(2,6-dimethylphenyl)-5-methyl-4-phenylimidazole);iridium(3+).

Molecular Properties

• Compound Name: tris(1-(2,6-dimethylphenyl)-5-methyl-4-phenylimidazole);iridium(3+)
• PubChem CID: 58401355
• Molecular Formula: C54H51IrN6
• Molecular Weight: 976.26 g/mol
• Exact Mass: 976.38
• IUPAC Name: tris(1-(2,6-dimethylphenyl)-5-methyl-4-phenylimidazole);iridium(3+)
• SMILES: Cc1cccc(C)c1-n1cnc(-c2[c-]cccc2)c1C.Cc1cccc(C)c1-n1cnc(-c2[c-]cccc2)c1C.Cc1cccc(C)c1-n1cnc(-c2[c-]cccc2)c1C.[Ir+3]
• InChI: InChI=1S/3C18H17N2.Ir/c3*1-13-8-7-9-14(2)18(13)20-12-19-17(15(20)3)16-10-5-4-6-11-16;/h3*4-10,12H,1-3H3;/q3*-1;+3
• InChIKey: YFXYFWVYXDLDRT-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.26
LogP ≤ 5	12.79
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 tris(1-(2,6-dimethylphenyl)-5-methyl-4-phenylimidazole);iridium(3+)?

The IUPAC name of tris(1-(2,6-dimethylphenyl)-5-methyl-4-phenylimidazole);iridium(3+) (CID 58401355) is tris(1-(2,6-dimethylphenyl)-5-methyl-4-phenylimidazole);iridium(3+).

What is the SMILES notation for tris(1-(2,6-dimethylphenyl)-5-methyl-4-phenylimidazole);iridium(3+)?

The canonical SMILES for tris(1-(2,6-dimethylphenyl)-5-methyl-4-phenylimidazole);iridium(3+) is Cc1cccc(C)c1-n1cnc(-c2[c-]cccc2)c1C.Cc1cccc(C)c1-n1cnc(-c2[c-]cccc2)c1C.Cc1cccc(C)c1-n1cnc(-c2[c-]cccc2)c1C.[Ir+3].

What is the InChIKey of tris(1-(2,6-dimethylphenyl)-5-methyl-4-phenylimidazole);iridium(3+)?

The InChIKey is YFXYFWVYXDLDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H17N2.Ir/c3*1-13-8-7-9-14(2)18(13)20-12-19-17(15(20)3)16-10-5-4-6-11-16;/h3*4-10,12H,1-3H3;/q3*-1;+3.

What are the key properties of tris(1-(2,6-dimethylphenyl)-5-methyl-4-phenylimidazole);iridium(3+)?

tris(1-(2,6-dimethylphenyl)-5-methyl-4-phenylimidazole);iridium(3+) has a molecular weight of 976.26 g/mol, XLogP of 12.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tris(1-(2,6-dimethylphenyl)-5-methyl-4-phenylimidazole);iridium(3+) is sourced from PubChem (CID 58401355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).