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

C22H20F5IrN4O2- — CID 58426414

IUPAC4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
SMILESFC(F)(F)C(F)(F)c1nnc(-c2[c-]cccc2)n1C1CCCCC1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C16H15F5N3.C6H5NO2.Ir/c17-15(18,16(19,20)21)14-23-22-13(11-7-3-1-4-8-11)24(14)12-9-5-2-6-10-12;8-6(9)5-3-1-2-4-7-5;/h1,3-4,7,12H,2,5-6,9-10H2;1-4H,(H,8,9);/q-1;;
InChIKeyMARQUWLAVOYYEQ-UHFFFAOYSA-N
MW659.64 g/mol
LogP5.68
Rot. Bonds4

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

4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (PubChem CID 58426414) has the molecular formula C22H20F5IrN4O2- and a molecular weight of 659.64 g/mol. Its IUPAC name is 4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
PubChem CID58426414
Molecular FormulaC22H20F5IrN4O2-
Molecular Weight659.64 g/mol
Exact Mass660.11
IUPAC Name4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
SMILESFC(F)(F)C(F)(F)c1nnc(-c2[c-]cccc2)n1C1CCCCC1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C16H15F5N3.C6H5NO2.Ir/c17-15(18,16(19,20)21)14-23-22-13(11-7-3-1-4-8-11)24(14)12-9-5-2-6-10-12;8-6(9)5-3-1-2-4-7-5;/h1,3-4,7,12H,2,5-6,9-10H2;1-4H,(H,8,9);/q-1;;
InChIKeyMARQUWLAVOYYEQ-UHFFFAOYSA-N
XLogP5.68
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.64
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Iridium;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807262
Iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-4,5,6,7-tetrahydrobenzotriazole
CID 57609785
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
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
3-(1,1-Difluoroethyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426448
3-(1,1-Difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426459

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (CID 58426414) is 4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is FC(F)(F)C(F)(F)c1nnc(-c2[c-]cccc2)n1C1CCCCC1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The InChIKey is MARQUWLAVOYYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5N3.C6H5NO2.Ir/c17-15(18,16(19,20)21)14-23-22-13(11-7-3-1-4-8-11)24(14)12-9-5-2-6-10-12;8-6(9)5-3-1-2-4-7-5;/h1,3-4,7,12H,2,5-6,9-10H2;1-4H,(H,8,9);/q-1;;.
What are the key properties of 4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid has a molecular weight of 659.64 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 58426414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).