2-(4-fluorobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;iridium(3+);bis(2-(4-methoxybenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole)

C56H54FIrN6O2 — CID 59196796

About 2-(4-fluorobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;iridium(3+);bis(2-(4-methoxybenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole)

2-(4-fluorobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;iridium(3+);bis(2-(4-methoxybenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole) (PubChem CID 59196796) has the molecular formula C56H54FIrN6O2 and a molecular weight of 1054.30 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;iridium(3+);bis(2-(4-methoxybenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole).

Molecular Properties

• Compound Name: 2-(4-fluorobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;iridium(3+);bis(2-(4-methoxybenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole)
• PubChem CID: 59196796
• Molecular Formula: C56H54FIrN6O2
• Molecular Weight: 1054.30 g/mol
• Exact Mass: 1054.39
• IUPAC Name: 2-(4-fluorobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;iridium(3+);bis(2-(4-methoxybenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole)
• SMILES: COc1c[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)cc1.COc1c[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)cc1.Cc1cc(C)c(-n2ccnc2-c2[c-]cc(F)cc2)c(C)c1.[Ir+3]
• InChI: InChI=1S/2C19H19N2O.C18H16FN2.Ir/c2*1-13-11-14(2)18(15(3)12-13)21-10-9-20-19(21)16-5-7-17(22-4)8-6-16;1-12-10-13(2)17(14(3)11-12)21-9-8-20-18(21)15-4-6-16(19)7-5-15;/h2*5,7-12H,1-4H3;4,6-11H,1-3H3;/q3*-1;+3
• InChIKey: ACRIHTOQEKDRBR-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 71.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.30
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;iridium(3+);bis(2-(4-methoxybenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole)?

The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;iridium(3+);bis(2-(4-methoxybenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole) (CID 59196796) is 2-(4-fluorobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;iridium(3+);bis(2-(4-methoxybenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole).

What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;iridium(3+);bis(2-(4-methoxybenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole)?

The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;iridium(3+);bis(2-(4-methoxybenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole) is COc1c[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)cc1.COc1c[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)cc1.Cc1cc(C)c(-n2ccnc2-c2[c-]cc(F)cc2)c(C)c1.[Ir+3].

What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;iridium(3+);bis(2-(4-methoxybenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole)?

The InChIKey is ACRIHTOQEKDRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H19N2O.C18H16FN2.Ir/c2*1-13-11-14(2)18(15(3)12-13)21-10-9-20-19(21)16-5-7-17(22-4)8-6-16;1-12-10-13(2)17(14(3)11-12)21-9-8-20-18(21)15-4-6-16(19)7-5-15;/h2*5,7-12H,1-4H3;4,6-11H,1-3H3;/q3*-1;+3.

What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;iridium(3+);bis(2-(4-methoxybenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole)?

2-(4-fluorobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;iridium(3+);bis(2-(4-methoxybenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole) has a molecular weight of 1054.30 g/mol, XLogP of 12.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;iridium(3+);bis(2-(4-methoxybenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole) is sourced from PubChem (CID 59196796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).