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

C31H28F5IrN8-5 — CID 167413531

IUPAC4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
SMILESCC(C)c1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.[Ir]
InChIInChI=1S/C16H14F2N4.C15H14F3N4.Ir/c1-9(2)13-7-14(21-20-13)16-19-15(8-22(16)3)11-5-4-10(17)6-12(11)18;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;/h4,6-9H,1-3H3;3-8,10-11H,1-2H3;/q-2;-3;
InChIKeyXNUCISLPQYBQSL-UHFFFAOYSA-N
MW799.83 g/mol
LogP6.50
Rot. Bonds5

About 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;iridium;1-methyl-3-[3-(3-methyl-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-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide (PubChem CID 167413531) has the molecular formula C31H28F5IrN8-5 and a molecular weight of 799.83 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-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 Name4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;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 CID167413531
Molecular FormulaC31H28F5IrN8-5
Molecular Weight799.83 g/mol
Exact Mass800.20
IUPAC Name4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
SMILESCC(C)c1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.[Ir]
InChIInChI=1S/C16H14F2N4.C15H14F3N4.Ir/c1-9(2)13-7-14(21-20-13)16-19-15(8-22(16)3)11-5-4-10(17)6-12(11)18;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;/h4,6-9H,1-3H3;3-8,10-11H,1-2H3;/q-2;-3;
InChIKeyXNUCISLPQYBQSL-UHFFFAOYSA-N
XLogP6.50
TPSA57.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.83
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

Platinum(2+);3-(1-propan-2-ylimidazol-2-yl)-5-(trifluoromethyl)pyrazol-1-ide;2-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine
CID 168346600
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 57668487
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]imidazole
CID 58898666
3-(2-Ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 58898668
Bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 58898684
Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);iridium(3+);5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 58898694
Iridium;1-methyl-4-phenylimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 59800431
1-Methyl-2-(1-methylimidazol-2-yl)imidazole;bis(4-(2-methylpropyl)-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+)
CID 140775499
1-Methyl-2-(1-methylimidazol-2-yl)imidazole;bis(4-methyl-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+)
CID 140775502
2-tert-butyl-5-(3-methyl-2H-imidazol-2-id-1-yl)-4H-pyrimidin-4-ide;5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;platinum
CID 140820600
5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-methyl-5-(3-methyl-2H-imidazol-2-id-1-yl)-4H-pyrimidin-4-ide;platinum
CID 146899307
Iridium(3+);5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 154599821

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-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 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;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 167413531) is 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;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 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;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 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;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 CC(C)c1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.[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-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 XNUCISLPQYBQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4.C15H14F3N4.Ir/c1-9(2)13-7-14(21-20-13)16-19-15(8-22(16)3)11-5-4-10(17)6-12(11)18;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;/h4,6-9H,1-3H3;3-8,10-11H,1-2H3;/q-2;-3;.
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-methyl-3-[3-(3-methyl-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-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 799.83 g/mol, XLogP of 6.50, 5 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-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 167413531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).