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

C22H17F2IrN4O2- — CID 58426463

IUPAC3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
SMILESCC(F)(F)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C16H12F2N3.C6H5NO2.Ir/c1-16(17,18)15-20-19-14(12-8-4-2-5-9-12)21(15)13-10-6-3-7-11-13;8-6(9)5-3-1-2-4-7-5;/h2-8,10-11H,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyOQLSMFRDIDNTBQ-UHFFFAOYSA-N
MW599.62 g/mol
LogP4.62
Rot. Bonds4

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

3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (PubChem CID 58426463) has the molecular formula C22H17F2IrN4O2- and a molecular weight of 599.62 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
PubChem CID58426463
Molecular FormulaC22H17F2IrN4O2-
Molecular Weight599.62 g/mol
Exact Mass600.10
IUPAC Name3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
SMILESCC(F)(F)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C16H12F2N3.C6H5NO2.Ir/c1-16(17,18)15-20-19-14(12-8-4-2-5-9-12)21(15)13-10-6-3-7-11-13;8-6(9)5-3-1-2-4-7-5;/h2-8,10-11H,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyOQLSMFRDIDNTBQ-UHFFFAOYSA-N
XLogP4.62
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.62
LogP ≤ 54.62
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

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
Iridium;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807262
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
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
Iridium;4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole;pyridine-2-carboxylic acid
CID 58426433
4-(4-Tert-butylphenyl)-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426435
3-(1,1-Difluoropentyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426445
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426446

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (CID 58426463) is 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is CC(F)(F)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The InChIKey is OQLSMFRDIDNTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N3.C6H5NO2.Ir/c1-16(17,18)15-20-19-14(12-8-4-2-5-9-12)21(15)13-10-6-3-7-11-13;8-6(9)5-3-1-2-4-7-5;/h2-8,10-11H,1H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid has a molecular weight of 599.62 g/mol, XLogP of 4.62, 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-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 58426463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).