4-(2,4-difluorobenzene-6-id-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1-(2,4,6-trimethylphenyl)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

C37H29F8IrN8-5 — CID 167413497

IUPAC4-(2,4-difluorobenzene-6-id-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1-(2,4,6-trimethylphenyl)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
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.Cc1cc(C)c(-n2cc(-c3[c-]cc(F)cc3F)nc2-c2cc(C(F)(F)F)n[n-]2)c(C)c1.[Ir]
InChIInChI=1S/C22H15F5N4.C15H14F3N4.Ir/c1-11-6-12(2)20(13(3)7-11)31-10-18(15-5-4-14(23)8-16(15)24)28-21(31)17-9-19(30-29-17)22(25,26)27;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;/h4,6-10H,1-3H3;3-8,10-11H,1-2H3;/q-2;-3;
InChIKeyQUYDRDMWDYYDLC-UHFFFAOYSA-N
MW929.90 g/mol
LogP8.77
Rot. Bonds5

About 4-(2,4-difluorobenzene-6-id-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1-(2,4,6-trimethylphenyl)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)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1-(2,4,6-trimethylphenyl)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 167413497) has the molecular formula C37H29F8IrN8-5 and a molecular weight of 929.90 g/mol. Its IUPAC name is 4-(2,4-difluorobenzene-6-id-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1-(2,4,6-trimethylphenyl)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)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1-(2,4,6-trimethylphenyl)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 CID167413497
Molecular FormulaC37H29F8IrN8-5
Molecular Weight929.90 g/mol
Exact Mass930.20
IUPAC Name4-(2,4-difluorobenzene-6-id-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1-(2,4,6-trimethylphenyl)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
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.Cc1cc(C)c(-n2cc(-c3[c-]cc(F)cc3F)nc2-c2cc(C(F)(F)F)n[n-]2)c(C)c1.[Ir]
InChIInChI=1S/C22H15F5N4.C15H14F3N4.Ir/c1-11-6-12(2)20(13(3)7-11)31-10-18(15-5-4-14(23)8-16(15)24)28-21(31)17-9-19(30-29-17)22(25,26)27;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;/h4,6-10H,1-3H3;3-8,10-11H,1-2H3;/q-2;-3;
InChIKeyQUYDRDMWDYYDLC-UHFFFAOYSA-N
XLogP8.77
TPSA57.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.90
LogP ≤ 58.77
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)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1-(2,4,6-trimethylphenyl)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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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorobenzene-6-id-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1-(2,4,6-trimethylphenyl)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)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1-(2,4,6-trimethylphenyl)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 167413497) is 4-(2,4-difluorobenzene-6-id-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1-(2,4,6-trimethylphenyl)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)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1-(2,4,6-trimethylphenyl)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)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1-(2,4,6-trimethylphenyl)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 CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.Cc1cc(C)c(-n2cc(-c3[c-]cc(F)cc3F)nc2-c2cc(C(F)(F)F)n[n-]2)c(C)c1.[Ir].
What is the InChIKey of 4-(2,4-difluorobenzene-6-id-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1-(2,4,6-trimethylphenyl)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 QUYDRDMWDYYDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N4.C15H14F3N4.Ir/c1-11-6-12(2)20(13(3)7-11)31-10-18(15-5-4-14(23)8-16(15)24)28-21(31)17-9-19(30-29-17)22(25,26)27;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;/h4,6-10H,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)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1-(2,4,6-trimethylphenyl)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)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1-(2,4,6-trimethylphenyl)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 929.90 g/mol, XLogP of 8.77, 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)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1-(2,4,6-trimethylphenyl)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 167413497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).