3-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid

C24H21F2IrN4O2- — CID 58426448

IUPAC3-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
SMILESCc1cccc(C)c1-n1c(-c2[c-]cccc2)nnc1C(C)(F)F.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C18H16F2N3.C6H5NO2.Ir/c1-12-8-7-9-13(2)15(12)23-16(14-10-5-4-6-11-14)21-22-17(23)18(3,19)20;8-6(9)5-3-1-2-4-7-5;/h4-10H,1-3H3;1-4H,(H,8,9);/q-1;;
InChIKeySWKWCHFFXKTXCS-UHFFFAOYSA-N
MW627.67 g/mol
LogP5.24
Rot. Bonds4

About 3-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid

3-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (PubChem CID 58426448) has the molecular formula C24H21F2IrN4O2- and a molecular weight of 627.67 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
PubChem CID58426448
Molecular FormulaC24H21F2IrN4O2-
Molecular Weight627.67 g/mol
Exact Mass628.13
IUPAC Name3-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
SMILESCc1cccc(C)c1-n1c(-c2[c-]cccc2)nnc1C(C)(F)F.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C18H16F2N3.C6H5NO2.Ir/c1-12-8-7-9-13(2)15(12)23-16(14-10-5-4-6-11-14)21-22-17(23)18(3,19)20;8-6(9)5-3-1-2-4-7-5;/h4-10H,1-3H3;1-4H,(H,8,9);/q-1;;
InChIKeySWKWCHFFXKTXCS-UHFFFAOYSA-N
XLogP5.24
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.67
LogP ≤ 55.24
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
7-(2,2-dimethylpropyl)-2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 58162636
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
3-[Cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426409

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 3-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (CID 58426448) is 3-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 3-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is Cc1cccc(C)c1-n1c(-c2[c-]cccc2)nnc1C(C)(F)F.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 3-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The InChIKey is SWKWCHFFXKTXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N3.C6H5NO2.Ir/c1-12-8-7-9-13(2)15(12)23-16(14-10-5-4-6-11-14)21-22-17(23)18(3,19)20;8-6(9)5-3-1-2-4-7-5;/h4-10H,1-3H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of 3-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
3-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid has a molecular weight of 627.67 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 58426448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).