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

C19H21IrN4O2- — CID 58426418

IUPAC4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
SMILESCc1nnc(-c2[c-]cccc2)n1C(C)(C)C.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C13H16N3.C6H5NO2.Ir/c1-10-14-15-12(16(10)13(2,3)4)11-8-6-5-7-9-11;8-6(9)5-3-1-2-4-7-5;/h5-8H,1-4H3;1-4H,(H,8,9);/q-1;;
InChIKeyLZFBHWVCJITFPC-UHFFFAOYSA-N
MW529.62 g/mol
LogP3.59
Rot. Bonds2

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

4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (PubChem CID 58426418) has the molecular formula C19H21IrN4O2- and a molecular weight of 529.62 g/mol. Its IUPAC name is 4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
PubChem CID58426418
Molecular FormulaC19H21IrN4O2-
Molecular Weight529.62 g/mol
Exact Mass530.13
IUPAC Name4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
SMILESCc1nnc(-c2[c-]cccc2)n1C(C)(C)C.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C13H16N3.C6H5NO2.Ir/c1-10-14-15-12(16(10)13(2,3)4)11-8-6-5-7-9-11;8-6(9)5-3-1-2-4-7-5;/h5-8H,1-4H3;1-4H,(H,8,9);/q-1;;
InChIKeyLZFBHWVCJITFPC-UHFFFAOYSA-N
XLogP3.59
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 53.59
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-cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426457
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
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CID 20826166
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CID 175281168
iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole;pyridine-2-carboxylic acid
CID 162460303
benzoic acid;copper(1+);bis(pyridine-2-carboxylic acid)
CID 161261554
gadolinium;pyridine-2-carboxylic acid
CID 175231422
2-phenyl-3-phenylquinoxaline;platinum;pyridine-2-carboxylic acid
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3,5-diphenyl-2-phenylpyrazine;iridium;pyridine-2-carboxylic acid
CID 58991422
1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylbenzo[e]benzimidazole;iridium;pyridine-2-carboxylic acid
CID 162471761

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (CID 58426418) is 4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is Cc1nnc(-c2[c-]cccc2)n1C(C)(C)C.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The InChIKey is LZFBHWVCJITFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N3.C6H5NO2.Ir/c1-10-14-15-12(16(10)13(2,3)4)11-8-6-5-7-9-11;8-6(9)5-3-1-2-4-7-5;/h5-8H,1-4H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of 4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid has a molecular weight of 529.62 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 58426418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).