3-[5-cyclohexyl-4-(2,6-dimethylcyclohexyl)-1,2,4-triazol-3-yl]-2-methyl-4H-pyridin-4-ide;iridium

C22H31IrN4- — CID 58068036

IUPAC3-[5-cyclohexyl-4-(2,6-dimethylcyclohexyl)-1,2,4-triazol-3-yl]-2-methyl-4H-pyridin-4-ide;iridium
SMILESCc1ncc[c-]c1-c1nnc(C2CCCCC2)n1C1C(C)CCCC1C.[Ir]
InChIInChI=1S/C22H31N4.Ir/c1-15-9-7-10-16(2)20(15)26-21(18-11-5-4-6-12-18)24-25-22(26)19-13-8-14-23-17(19)3;/h8,14-16,18,20H,4-7,9-12H2,1-3H3;/q-1;
InChIKeyMCHLVXFQOXNPTH-UHFFFAOYSA-N
MW543.74 g/mol
LogP5.49
Rot. Bonds3

About 3-[5-cyclohexyl-4-(2,6-dimethylcyclohexyl)-1,2,4-triazol-3-yl]-2-methyl-4H-pyridin-4-ide;iridium

3-[5-cyclohexyl-4-(2,6-dimethylcyclohexyl)-1,2,4-triazol-3-yl]-2-methyl-4H-pyridin-4-ide;iridium (PubChem CID 58068036) has the molecular formula C22H31IrN4- and a molecular weight of 543.74 g/mol. Its IUPAC name is 3-[5-cyclohexyl-4-(2,6-dimethylcyclohexyl)-1,2,4-triazol-3-yl]-2-methyl-4H-pyridin-4-ide;iridium.

Molecular Properties

Compound Name3-[5-cyclohexyl-4-(2,6-dimethylcyclohexyl)-1,2,4-triazol-3-yl]-2-methyl-4H-pyridin-4-ide;iridium
PubChem CID58068036
Molecular FormulaC22H31IrN4-
Molecular Weight543.74 g/mol
Exact Mass544.22
IUPAC Name3-[5-cyclohexyl-4-(2,6-dimethylcyclohexyl)-1,2,4-triazol-3-yl]-2-methyl-4H-pyridin-4-ide;iridium
SMILESCc1ncc[c-]c1-c1nnc(C2CCCCC2)n1C1C(C)CCCC1C.[Ir]
InChIInChI=1S/C22H31N4.Ir/c1-15-9-7-10-16(2)20(15)26-21(18-11-5-4-6-12-18)24-25-22(26)19-13-8-14-23-17(19)3;/h8,14-16,18,20H,4-7,9-12H2,1-3H3;/q-1;
InChIKeyMCHLVXFQOXNPTH-UHFFFAOYSA-N
XLogP5.49
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.74
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclopentyl-4H-pyridin-4-ide;iridium
CID 58068034
2-tert-butyl-3-[5-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;iridium
CID 58068066
3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclohexyl-4H-pyridin-4-ide;iridium
CID 58068072
3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2-methyl-4H-pyridin-4-ide;iridium
CID 58068077
4-(2-Adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium
CID 140810027

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclohexyl-4-(2,6-dimethylcyclohexyl)-1,2,4-triazol-3-yl]-2-methyl-4H-pyridin-4-ide;iridium?
The IUPAC name of 3-[5-cyclohexyl-4-(2,6-dimethylcyclohexyl)-1,2,4-triazol-3-yl]-2-methyl-4H-pyridin-4-ide;iridium (CID 58068036) is 3-[5-cyclohexyl-4-(2,6-dimethylcyclohexyl)-1,2,4-triazol-3-yl]-2-methyl-4H-pyridin-4-ide;iridium.
What is the SMILES notation for 3-[5-cyclohexyl-4-(2,6-dimethylcyclohexyl)-1,2,4-triazol-3-yl]-2-methyl-4H-pyridin-4-ide;iridium?
The canonical SMILES for 3-[5-cyclohexyl-4-(2,6-dimethylcyclohexyl)-1,2,4-triazol-3-yl]-2-methyl-4H-pyridin-4-ide;iridium is Cc1ncc[c-]c1-c1nnc(C2CCCCC2)n1C1C(C)CCCC1C.[Ir].
What is the InChIKey of 3-[5-cyclohexyl-4-(2,6-dimethylcyclohexyl)-1,2,4-triazol-3-yl]-2-methyl-4H-pyridin-4-ide;iridium?
The InChIKey is MCHLVXFQOXNPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N4.Ir/c1-15-9-7-10-16(2)20(15)26-21(18-11-5-4-6-12-18)24-25-22(26)19-13-8-14-23-17(19)3;/h8,14-16,18,20H,4-7,9-12H2,1-3H3;/q-1;.
What are the key properties of 3-[5-cyclohexyl-4-(2,6-dimethylcyclohexyl)-1,2,4-triazol-3-yl]-2-methyl-4H-pyridin-4-ide;iridium?
3-[5-cyclohexyl-4-(2,6-dimethylcyclohexyl)-1,2,4-triazol-3-yl]-2-methyl-4H-pyridin-4-ide;iridium has a molecular weight of 543.74 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclohexyl-4-(2,6-dimethylcyclohexyl)-1,2,4-triazol-3-yl]-2-methyl-4H-pyridin-4-ide;iridium is sourced from PubChem (CID 58068036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).