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-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide

C30H23F8IrN8-5 — CID 167413491

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-methyl-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-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide (PubChem CID 167413491) has the molecular formula C30H23F8IrN8-5 and a molecular weight of 839.77 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-methyl-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-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
• PubChem CID: 167413491
• Molecular Formula: C30H23F8IrN8-5
• Molecular Weight: 839.77 g/mol
• Exact Mass: 840.16
• 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-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
• SMILES: CN1C=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/C15H9F5N4.C15H14F3N4.Ir/c1-7-12(22-23-13(7)15(18,19)20)14-21-11(6-24(14)2)9-4-3-8(16)5-10(9)17;1-19-3-5-21(10-19)13-7-12(15(16,17)18)8-14(9-13)22-6-4-20(2)11-22;/h3,5-6H,1-2H3;3-8,10-11H,1-2H3;/q-2;-3
• InChIKey: KJYHALAOONZLJG-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 57.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.77
LogP ≤ 5	6.70
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-methyl-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-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide (CID 167413491) 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-methyl-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-methyl-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-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide is CN1C=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-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide?

The InChIKey is KJYHALAOONZLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5N4.C15H14F3N4.Ir/c1-7-12(22-23-13(7)15(18,19)20)14-21-11(6-24(14)2)9-4-3-8(16)5-10(9)17;1-19-3-5-21(10-19)13-7-12(15(16,17)18)8-14(9-13)22-6-4-20(2)11-22;/h3,5-6H,1-2H3;3-8,10-11H,1-2H3;/q-2;-3;.

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-methyl-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-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide has a molecular weight of 839.77 g/mol, XLogP of 6.70, 4 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-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide is sourced from PubChem (CID 167413491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).