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

C37H28F5IrN8-5 — CID 167413490

IUPAC4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole;iridium;1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide
SMILESCN1[CH-]N(c2[c-]c(N3[CH-]N(C)c4ccccc43)cc(C(F)(F)F)c2)c2ccccc21.Cc1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.[Ir]
InChIInChI=1S/C23H18F3N4.C14H10F2N4.Ir/c1-27-14-29(21-9-5-3-7-19(21)27)17-11-16(23(24,25)26)12-18(13-17)30-15-28(2)20-8-4-6-10-22(20)30;1-8-5-12(19-18-8)14-17-13(7-20(14)2)10-4-3-9(15)6-11(10)16;/h3-12,14-15H,1-2H3;3,5-7H,1-2H3;/q-3;-2;
InChIKeyJFDPGYWKQMWBHS-UHFFFAOYSA-N
MW871.89 g/mol
LogP8.41
Rot. Bonds4

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

4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole;iridium;1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide (PubChem CID 167413490) has the molecular formula C37H28F5IrN8-5 and a molecular weight of 871.89 g/mol. Its IUPAC name is 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole;iridium;1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide.

Molecular Properties

Compound Name4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole;iridium;1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide
PubChem CID167413490
Molecular FormulaC37H28F5IrN8-5
Molecular Weight871.89 g/mol
Exact Mass872.20
IUPAC Name4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole;iridium;1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide
SMILESCN1[CH-]N(c2[c-]c(N3[CH-]N(C)c4ccccc43)cc(C(F)(F)F)c2)c2ccccc21.Cc1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.[Ir]
InChIInChI=1S/C23H18F3N4.C14H10F2N4.Ir/c1-27-14-29(21-9-5-3-7-19(21)27)17-11-16(23(24,25)26)12-18(13-17)30-15-28(2)20-8-4-6-10-22(20)30;1-8-5-12(19-18-8)14-17-13(7-20(14)2)10-4-3-9(15)6-11(10)16;/h3-12,14-15H,1-2H3;3,5-7H,1-2H3;/q-3;-2;
InChIKeyJFDPGYWKQMWBHS-UHFFFAOYSA-N
XLogP8.41
TPSA57.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.89
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole;iridium;1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide?
The IUPAC name of 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole;iridium;1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide (CID 167413490) is 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole;iridium;1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide.
What is the SMILES notation for 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole;iridium;1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide?
The canonical SMILES for 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole;iridium;1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide is CN1[CH-]N(c2[c-]c(N3[CH-]N(C)c4ccccc43)cc(C(F)(F)F)c2)c2ccccc21.Cc1cc(-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-(5-methylpyrazol-2-id-3-yl)imidazole;iridium;1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide?
The InChIKey is JFDPGYWKQMWBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N4.C14H10F2N4.Ir/c1-27-14-29(21-9-5-3-7-19(21)27)17-11-16(23(24,25)26)12-18(13-17)30-15-28(2)20-8-4-6-10-22(20)30;1-8-5-12(19-18-8)14-17-13(7-20(14)2)10-4-3-9(15)6-11(10)16;/h3-12,14-15H,1-2H3;3,5-7H,1-2H3;/q-3;-2;.
What are the key properties of 4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole;iridium;1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide?
4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole;iridium;1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide has a molecular weight of 871.89 g/mol, XLogP of 8.41, 4 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-(5-methylpyrazol-2-id-3-yl)imidazole;iridium;1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide is sourced from PubChem (CID 167413490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).