4,5-dideuterio-2-(3-deuterio-4-fluorobenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C26H19F4IrN5-2 — CID 59806810

IUPAC4,5-dideuterio-2-(3-deuterio-4-fluorobenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESFC(F)(F)c1cc(-c2ccccn2)[n-]n1.[2H]c1cc(-c2nc([2H])c([2H])n2-c2c(C)cccc2C)[c-]cc1F.[Ir]
InChIInChI=1S/C17H14FN2.C9H5F3N3.Ir/c1-12-4-3-5-13(2)16(12)20-11-10-19-17(20)14-6-8-15(18)9-7-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h3-6,8-11H,1-2H3;1-5H;/q2*-1;/i8D,10D,11D;;
InChIKeyWKOHEYHMBVWPLB-VJRKAFLRSA-N
MW672.70 g/mol
LogP6.21
Rot. Bonds3

About 4,5-dideuterio-2-(3-deuterio-4-fluorobenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

4,5-dideuterio-2-(3-deuterio-4-fluorobenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 59806810) has the molecular formula C26H19F4IrN5-2 and a molecular weight of 672.70 g/mol. Its IUPAC name is 4,5-dideuterio-2-(3-deuterio-4-fluorobenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Name4,5-dideuterio-2-(3-deuterio-4-fluorobenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID59806810
Molecular FormulaC26H19F4IrN5-2
Molecular Weight672.70 g/mol
Exact Mass673.14
IUPAC Name4,5-dideuterio-2-(3-deuterio-4-fluorobenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESFC(F)(F)c1cc(-c2ccccn2)[n-]n1.[2H]c1cc(-c2nc([2H])c([2H])n2-c2c(C)cccc2C)[c-]cc1F.[Ir]
InChIInChI=1S/C17H14FN2.C9H5F3N3.Ir/c1-12-4-3-5-13(2)16(12)20-11-10-19-17(20)14-6-8-15(18)9-7-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h3-6,8-11H,1-2H3;1-5H;/q2*-1;/i8D,10D,11D;;
InChIKeyWKOHEYHMBVWPLB-VJRKAFLRSA-N
XLogP6.21
TPSA57.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.70
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,5-dideuterio-2-(3-deuterio-4-fluorobenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine with MolForge

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Related Compounds

Pf-05180999
CID 60143346
Tegobuvir
CID 23649154
7-Fluoro-4-(5-Methyl-3h-Imidazo[4,5-B]pyridin-6-Yl)-2,4-Dihydropyrazolo[4,3-B]indole
CID 73426341
US10399985, Example 30
CID 118278101
3-Methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 118278175
US10399985, Example 20
CID 118278203
US10399985, Example 19
CID 118278204
US10399985, Example 7
CID 118278206
US10399985, Example 17
CID 118278237
Ido/tdo-IN-1
CID 122650373
5,7-Dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 44547515
5,8-Dimethyl-2-(2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl)(1,2,4)triazolo(1,5-a)pyridine
CID 44547965

Frequently Asked Questions

What is the IUPAC name of 4,5-dideuterio-2-(3-deuterio-4-fluorobenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of 4,5-dideuterio-2-(3-deuterio-4-fluorobenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 59806810) is 4,5-dideuterio-2-(3-deuterio-4-fluorobenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for 4,5-dideuterio-2-(3-deuterio-4-fluorobenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for 4,5-dideuterio-2-(3-deuterio-4-fluorobenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[2H]c1cc(-c2nc([2H])c([2H])n2-c2c(C)cccc2C)[c-]cc1F.[Ir].
What is the InChIKey of 4,5-dideuterio-2-(3-deuterio-4-fluorobenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is WKOHEYHMBVWPLB-VJRKAFLRSA-N. The full InChI is InChI=1S/C17H14FN2.C9H5F3N3.Ir/c1-12-4-3-5-13(2)16(12)20-11-10-19-17(20)14-6-8-15(18)9-7-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h3-6,8-11H,1-2H3;1-5H;/q2*-1;/i8D,10D,11D;;.
What are the key properties of 4,5-dideuterio-2-(3-deuterio-4-fluorobenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
4,5-dideuterio-2-(3-deuterio-4-fluorobenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 672.70 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dideuterio-2-(3-deuterio-4-fluorobenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 59806810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).