4-cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid

C21H23IrN4O2- — CID 58426457

IUPAC4-cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
SMILESCc1nnc(-c2[c-]cccc2)n1C1CCCCC1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C15H18N3.C6H5NO2.Ir/c1-12-16-17-15(13-8-4-2-5-9-13)18(12)14-10-6-3-7-11-14;8-6(9)5-3-1-2-4-7-5;/h2,4-5,8,14H,3,6-7,10-11H2,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyRBEKRQGORKNTRF-UHFFFAOYSA-N
MW555.66 g/mol
LogP4.34
Rot. Bonds3

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

4-cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (PubChem CID 58426457) has the molecular formula C21H23IrN4O2- and a molecular weight of 555.66 g/mol. Its IUPAC name is 4-cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
PubChem CID58426457
Molecular FormulaC21H23IrN4O2-
Molecular Weight555.66 g/mol
Exact Mass556.15
IUPAC Name4-cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
SMILESCc1nnc(-c2[c-]cccc2)n1C1CCCCC1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C15H18N3.C6H5NO2.Ir/c1-12-16-17-15(13-8-4-2-5-9-13)18(12)14-10-6-3-7-11-14;8-6(9)5-3-1-2-4-7-5;/h2,4-5,8,14H,3,6-7,10-11H2,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyRBEKRQGORKNTRF-UHFFFAOYSA-N
XLogP4.34
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 54.34
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-dimethyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426416
4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426418
4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426450
iridium;2-phenylpyridine;pyridine-2-carboxylic acid
CID 23568206
1-cyclohexyl-5-methyl-2-phenylimidazole;iridium
CID 58162897
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CID 20826166
benzene;iridium;pyridine-2-carboxylic acid
CID 175281168
iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole;pyridine-2-carboxylic acid
CID 162460303
1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylbenzo[e]benzimidazole;iridium;pyridine-2-carboxylic acid
CID 162471761
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CID 161261554
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CID 175231422
2-phenyl-3-phenylquinoxaline;platinum;pyridine-2-carboxylic acid
CID 58389309

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 4-cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (CID 58426457) is 4-cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 4-cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 4-cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is Cc1nnc(-c2[c-]cccc2)n1C1CCCCC1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 4-cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The InChIKey is RBEKRQGORKNTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N3.C6H5NO2.Ir/c1-12-16-17-15(13-8-4-2-5-9-13)18(12)14-10-6-3-7-11-14;8-6(9)5-3-1-2-4-7-5;/h2,4-5,8,14H,3,6-7,10-11H2,1H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of 4-cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
4-cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid has a molecular weight of 555.66 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 58426457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).