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

C29H17F16IrN4O2- — CID 58426446

IUPAC3-(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
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C23H12F16N3.C6H5NO2.Ir/c1-16(24,25)18(28,29)20(32,33)22(36,37)23(38,39)21(34,35)19(30,31)17(26,27)15-41-40-14(12-8-4-2-5-9-12)42(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;;
InChIKeyLQFQOWUZKBEGBN-UHFFFAOYSA-N
MW949.67 g/mol
LogP9.07
Rot. Bonds11

About 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

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 (PubChem CID 58426446) has the molecular formula C29H17F16IrN4O2- and a molecular weight of 949.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID58426446
Molecular FormulaC29H17F16IrN4O2-
Molecular Weight949.67 g/mol
Exact Mass950.07
IUPAC Name3-(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
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C23H12F16N3.C6H5NO2.Ir/c1-16(24,25)18(28,29)20(32,33)22(36,37)23(38,39)21(34,35)19(30,31)17(26,27)15-41-40-14(12-8-4-2-5-9-12)42(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;;
InChIKeyLQFQOWUZKBEGBN-UHFFFAOYSA-N
XLogP9.07
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.67
LogP ≤ 59.07
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'}

Analyze 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 with MolForge

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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-Difluoroethyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426448

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 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?
The InChIKey is LQFQOWUZKBEGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F16N3.C6H5NO2.Ir/c1-16(24,25)18(28,29)20(32,33)22(36,37)23(38,39)21(34,35)19(30,31)17(26,27)15-41-40-14(12-8-4-2-5-9-12)42(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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
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 has a molecular weight of 949.67 g/mol, XLogP of 9.07, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58426446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).