3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2-methyl-4H-pyridin-4-ide;iridium

C18H23IrN4- — CID 58068077

IUPAC3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2-methyl-4H-pyridin-4-ide;iridium
SMILESCc1ncc[c-]c1-c1nnc(C2CCCC2)n1C1CCCC1.[Ir]
InChIInChI=1S/C18H23N4.Ir/c1-13-16(11-6-12-19-13)18-21-20-17(14-7-2-3-8-14)22(18)15-9-4-5-10-15;/h6,12,14-15H,2-5,7-10H2,1H3;/q-1;
InChIKeyQHBFXWUSULRWDU-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.22
Rot. Bonds3

About 3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2-methyl-4H-pyridin-4-ide;iridium

3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2-methyl-4H-pyridin-4-ide;iridium (PubChem CID 58068077) has the molecular formula C18H23IrN4- and a molecular weight of 487.63 g/mol. Its IUPAC name is 3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2-methyl-4H-pyridin-4-ide;iridium.

Molecular Properties

Compound Name3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2-methyl-4H-pyridin-4-ide;iridium
PubChem CID58068077
Molecular FormulaC18H23IrN4-
Molecular Weight487.63 g/mol
Exact Mass488.16
IUPAC Name3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2-methyl-4H-pyridin-4-ide;iridium
SMILESCc1ncc[c-]c1-c1nnc(C2CCCC2)n1C1CCCC1.[Ir]
InChIInChI=1S/C18H23N4.Ir/c1-13-16(11-6-12-19-13)18-21-20-17(14-7-2-3-8-14)22(18)15-9-4-5-10-15;/h6,12,14-15H,2-5,7-10H2,1H3;/q-1;
InChIKeyQHBFXWUSULRWDU-UHFFFAOYSA-N
XLogP4.22
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.22
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
3-[5-cyclohexyl-4-(2,6-dimethylcyclohexyl)-1,2,4-triazol-3-yl]-2-methyl-4H-pyridin-4-ide;iridium
CID 58068036
3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium
CID 58068044
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

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2-methyl-4H-pyridin-4-ide;iridium?
The IUPAC name of 3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2-methyl-4H-pyridin-4-ide;iridium (CID 58068077) is 3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2-methyl-4H-pyridin-4-ide;iridium.
What is the SMILES notation for 3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2-methyl-4H-pyridin-4-ide;iridium?
The canonical SMILES for 3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2-methyl-4H-pyridin-4-ide;iridium is Cc1ncc[c-]c1-c1nnc(C2CCCC2)n1C1CCCC1.[Ir].
What is the InChIKey of 3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2-methyl-4H-pyridin-4-ide;iridium?
The InChIKey is QHBFXWUSULRWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N4.Ir/c1-13-16(11-6-12-19-13)18-21-20-17(14-7-2-3-8-14)22(18)15-9-4-5-10-15;/h6,12,14-15H,2-5,7-10H2,1H3;/q-1;.
What are the key properties of 3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2-methyl-4H-pyridin-4-ide;iridium?
3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2-methyl-4H-pyridin-4-ide;iridium has a molecular weight of 487.63 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2-methyl-4H-pyridin-4-ide;iridium is sourced from PubChem (CID 58068077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).