iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);1-methyl-4-(2-methylbenzene-6-id-1-yl)imidazole

C35H31F6IrN6 — CID 58401384

About iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);1-methyl-4-(2-methylbenzene-6-id-1-yl)imidazole

iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);1-methyl-4-(2-methylbenzene-6-id-1-yl)imidazole (PubChem CID 58401384) has the molecular formula C35H31F6IrN6 and a molecular weight of 841.88 g/mol. Its IUPAC name is iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);1-methyl-4-(2-methylbenzene-6-id-1-yl)imidazole.

Molecular Properties

• Compound Name: iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);1-methyl-4-(2-methylbenzene-6-id-1-yl)imidazole
• PubChem CID: 58401384
• Molecular Formula: C35H31F6IrN6
• Molecular Weight: 841.88 g/mol
• Exact Mass: 842.21
• IUPAC Name: iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);1-methyl-4-(2-methylbenzene-6-id-1-yl)imidazole
• SMILES: Cc1ccc[c-]c1-c1cn(C)cn1.Cc1ccc[c-]c1-c1cn(CC(F)(F)F)cn1.Cc1ccc[c-]c1-c1cn(CC(F)(F)F)cn1.[Ir+3]
• InChI: InChI=1S/2C12H10F3N2.C11H11N2.Ir/c2*1-9-4-2-3-5-10(9)11-6-17(8-16-11)7-12(13,14)15;1-9-5-3-4-6-10(9)11-7-13(2)8-12-11;/h2*2-4,6,8H,7H2,1H3;3-5,7-8H,1-2H3;/q3*-1;+3
• InChIKey: CKZGUIQANUJGCR-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.88
LogP ≤ 5	8.64
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 iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);1-methyl-4-(2-methylbenzene-6-id-1-yl)imidazole?

The IUPAC name of iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);1-methyl-4-(2-methylbenzene-6-id-1-yl)imidazole (CID 58401384) is iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);1-methyl-4-(2-methylbenzene-6-id-1-yl)imidazole.

What is the SMILES notation for iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);1-methyl-4-(2-methylbenzene-6-id-1-yl)imidazole?

The canonical SMILES for iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);1-methyl-4-(2-methylbenzene-6-id-1-yl)imidazole is Cc1ccc[c-]c1-c1cn(C)cn1.Cc1ccc[c-]c1-c1cn(CC(F)(F)F)cn1.Cc1ccc[c-]c1-c1cn(CC(F)(F)F)cn1.[Ir+3].

What is the InChIKey of iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);1-methyl-4-(2-methylbenzene-6-id-1-yl)imidazole?

The InChIKey is CKZGUIQANUJGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10F3N2.C11H11N2.Ir/c2*1-9-4-2-3-5-10(9)11-6-17(8-16-11)7-12(13,14)15;1-9-5-3-4-6-10(9)11-7-13(2)8-12-11;/h2*2-4,6,8H,7H2,1H3;3-5,7-8H,1-2H3;/q3*-1;+3.

What are the key properties of iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);1-methyl-4-(2-methylbenzene-6-id-1-yl)imidazole?

iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);1-methyl-4-(2-methylbenzene-6-id-1-yl)imidazole has a molecular weight of 841.88 g/mol, XLogP of 8.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);1-methyl-4-(2-methylbenzene-6-id-1-yl)imidazole is sourced from PubChem (CID 58401384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).