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

C35H36F5IrN8-5 — CID 167413547

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

4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;iridium;1-propan-2-yl-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 167413547) has the molecular formula C35H36F5IrN8-5 and a molecular weight of 855.94 g/mol. Its IUPAC name is 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;iridium;1-propan-2-yl-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: 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;iridium;1-propan-2-yl-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: 167413547
• Molecular Formula: C35H36F5IrN8-5
• Molecular Weight: 855.94 g/mol
• Exact Mass: 856.26
• IUPAC Name: 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;iridium;1-propan-2-yl-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(C)C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.CC(C)c1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.[Ir]
• InChI: InChI=1S/C19H22F3N4.C16H14F2N4.Ir/c1-14(2)23-5-7-25(12-23)17-9-16(19(20,21)22)10-18(11-17)26-8-6-24(13-26)15(3)4;1-9(2)13-7-14(21-20-13)16-19-15(8-22(16)3)11-5-4-10(17)6-12(11)18;/h5-10,12-15H,1-4H3;4,6-9H,1-3H3;/q-3;-2
• InChIKey: HKVRYSREYKWWFU-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 57.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.94
LogP ≤ 5	8.05
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 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;iridium;1-propan-2-yl-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 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;iridium;1-propan-2-yl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide (CID 167413547) is 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;iridium;1-propan-2-yl-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 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;iridium;1-propan-2-yl-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 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;iridium;1-propan-2-yl-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(C)C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.CC(C)c1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.[Ir].

What is the InChIKey of 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;iridium;1-propan-2-yl-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 HKVRYSREYKWWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N4.C16H14F2N4.Ir/c1-14(2)23-5-7-25(12-23)17-9-16(19(20,21)22)10-18(11-17)26-8-6-24(13-26)15(3)4;1-9(2)13-7-14(21-20-13)16-19-15(8-22(16)3)11-5-4-10(17)6-12(11)18;/h5-10,12-15H,1-4H3;4,6-9H,1-3H3;/q-3;-2;.

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

4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;iridium;1-propan-2-yl-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 855.94 g/mol, XLogP of 8.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;iridium;1-propan-2-yl-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 167413547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).