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

C26H25F2IrN4O2- — CID 58426435

IUPAC4-(4-tert-butylphenyl)-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-n2c(-c3[c-]cccc3)nnc2C(C)(F)F)cc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C20H20F2N3.C6H5NO2.Ir/c1-19(2,3)15-10-12-16(13-11-15)25-17(14-8-6-5-7-9-14)23-24-18(25)20(4,21)22;8-6(9)5-3-1-2-4-7-5;/h5-8,10-13H,1-4H3;1-4H,(H,8,9);/q-1;;
InChIKeyDCYWYVVDBYVFBV-UHFFFAOYSA-N
MW655.73 g/mol
LogP5.92
Rot. Bonds4

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

4-(4-tert-butylphenyl)-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (PubChem CID 58426435) has the molecular formula C26H25F2IrN4O2- and a molecular weight of 655.73 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
PubChem CID58426435
Molecular FormulaC26H25F2IrN4O2-
Molecular Weight655.73 g/mol
Exact Mass656.16
IUPAC Name4-(4-tert-butylphenyl)-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-n2c(-c3[c-]cccc3)nnc2C(C)(F)F)cc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C20H20F2N3.C6H5NO2.Ir/c1-19(2,3)15-10-12-16(13-11-15)25-17(14-8-6-5-7-9-14)23-24-18(25)20(4,21)22;8-6(9)5-3-1-2-4-7-5;/h5-8,10-13H,1-4H3;1-4H,(H,8,9);/q-1;;
InChIKeyDCYWYVVDBYVFBV-UHFFFAOYSA-N
XLogP5.92
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.73
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-tert-butylphenyl)-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(3,5-Dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrole-2-carboxylic acid
CID 9800025
4-Methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaene-11-carboxylic acid
CID 157037585
4-Methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid
CID 157037619
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
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 4-(4-tert-butylphenyl)-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (CID 58426435) is 4-(4-tert-butylphenyl)-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(4-tert-butylphenyl)-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 4-(4-tert-butylphenyl)-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is CC(C)(C)c1ccc(-n2c(-c3[c-]cccc3)nnc2C(C)(F)F)cc1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 4-(4-tert-butylphenyl)-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The InChIKey is DCYWYVVDBYVFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N3.C6H5NO2.Ir/c1-19(2,3)15-10-12-16(13-11-15)25-17(14-8-6-5-7-9-14)23-24-18(25)20(4,21)22;8-6(9)5-3-1-2-4-7-5;/h5-8,10-13H,1-4H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of 4-(4-tert-butylphenyl)-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
4-(4-tert-butylphenyl)-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid has a molecular weight of 655.73 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 58426435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).