5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium;1-methyl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide

C32H27F8IrN8-5 — CID 167413538

About 5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium;1-methyl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide

5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium;1-methyl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide (PubChem CID 167413538) has the molecular formula C32H27F8IrN8-5 and a molecular weight of 867.82 g/mol. Its IUPAC name is 5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium;1-methyl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide.

Molecular Properties

• Compound Name: 5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium;1-methyl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
• PubChem CID: 167413538
• Molecular Formula: C32H27F8IrN8-5
• Molecular Weight: 867.82 g/mol
• Exact Mass: 868.19
• IUPAC Name: 5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium;1-methyl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
• SMILES: CC(C)N1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.Cc1c(C(F)(F)F)n[n-]c1-c1nc(-c2[c-]cc(F)cc2F)cn1C.[Ir]
• InChI: InChI=1S/C17H18F3N4.C15H9F5N4.Ir/c1-13(2)22-6-7-24(12-22)16-9-14(17(18,19)20)8-15(10-16)23-5-4-21(3)11-23;1-7-12(22-23-13(7)15(18,19)20)14-21-11(6-24(14)2)9-4-3-8(16)5-10(9)17;/h4-9,11-13H,1-3H3;3,5-6H,1-2H3;/q-3;-2
• InChIKey: UYHJTNNTORWKFS-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 57.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.82
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium;1-methyl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide?

The IUPAC name of 5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium;1-methyl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide (CID 167413538) is 5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium;1-methyl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide.

What is the SMILES notation for 5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium;1-methyl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide?

The canonical SMILES for 5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium;1-methyl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide is CC(C)N1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.Cc1c(C(F)(F)F)n[n-]c1-c1nc(-c2[c-]cc(F)cc2F)cn1C.[Ir].

What is the InChIKey of 5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium;1-methyl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide?

The InChIKey is UYHJTNNTORWKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N4.C15H9F5N4.Ir/c1-13(2)22-6-7-24(12-22)16-9-14(17(18,19)20)8-15(10-16)23-5-4-21(3)11-23;1-7-12(22-23-13(7)15(18,19)20)14-21-11(6-24(14)2)9-4-3-8(16)5-10(9)17;/h4-9,11-13H,1-3H3;3,5-6H,1-2H3;/q-3;-2;.

What are the key properties of 5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium;1-methyl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide?

5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium;1-methyl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide has a molecular weight of 867.82 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium;1-methyl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide is sourced from PubChem (CID 167413538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).