3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid

C27H25F2IrN4O2- — CID 58426409

IUPAC3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
SMILESFC(F)(c1nnc(-c2[c-]cccc2)n1-c1ccccc1)C1CCCCC1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C21H20F2N3.C6H5NO2.Ir/c22-21(23,17-12-6-2-7-13-17)20-25-24-19(16-10-4-1-5-11-16)26(20)18-14-8-3-9-15-18;8-6(9)5-3-1-2-4-7-5;/h1,3-5,8-10,14-15,17H,2,6-7,12-13H2;1-4H,(H,8,9);/q-1;;
InChIKeyXDDJKRZXWUAKTM-UHFFFAOYSA-N
MW667.74 g/mol
LogP6.18
Rot. Bonds5

About 3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid

3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (PubChem CID 58426409) has the molecular formula C27H25F2IrN4O2- and a molecular weight of 667.74 g/mol. Its IUPAC name is 3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
PubChem CID58426409
Molecular FormulaC27H25F2IrN4O2-
Molecular Weight667.74 g/mol
Exact Mass668.16
IUPAC Name3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
SMILESFC(F)(c1nnc(-c2[c-]cccc2)n1-c1ccccc1)C1CCCCC1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C21H20F2N3.C6H5NO2.Ir/c22-21(23,17-12-6-2-7-13-17)20-25-24-19(16-10-4-1-5-11-16)26(20)18-14-8-3-9-15-18;8-6(9)5-3-1-2-4-7-5;/h1,3-5,8-10,14-15,17H,2,6-7,12-13H2;1-4H,(H,8,9);/q-1;;
InChIKeyXDDJKRZXWUAKTM-UHFFFAOYSA-N
XLogP6.18
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.74
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[5-(1,1-Difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid
CID 18700545
3-[4-[[5-(1,1-Difluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid
CID 18701317
3-[4-[[2-Butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid
CID 18701321
1-[4-[[5-Butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
CID 18994913
1-[4-[[5-Butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
CID 18994974
3-[4-[[5-Butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid
CID 19976778
Iridium;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807262
12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 58162490
4-(2,6-Dimethylphenyl)-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426398
3-(1,1-Difluoropropyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426401
4-Cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426414
3-(1,1-Difluoro-2-methylpropyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426432

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (CID 58426409) is 3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is FC(F)(c1nnc(-c2[c-]cccc2)n1-c1ccccc1)C1CCCCC1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The InChIKey is XDDJKRZXWUAKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N3.C6H5NO2.Ir/c22-21(23,17-12-6-2-7-13-17)20-25-24-19(16-10-4-1-5-11-16)26(20)18-14-8-3-9-15-18;8-6(9)5-3-1-2-4-7-5;/h1,3-5,8-10,14-15,17H,2,6-7,12-13H2;1-4H,(H,8,9);/q-1;;.
What are the key properties of 3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid has a molecular weight of 667.74 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 58426409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).