3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium

C19H25IrN4- — CID 58068044

IUPAC3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium
SMILESCc1c[c-]c(-c2nnc(C3CCCC3)n2C2CCCC2)c(C)n1.[Ir]
InChIInChI=1S/C19H25N4.Ir/c1-13-11-12-17(14(2)20-13)19-22-21-18(15-7-3-4-8-15)23(19)16-9-5-6-10-16;/h11,15-16H,3-10H2,1-2H3;/q-1;
InChIKeyMOWUPBZQXIYRPR-UHFFFAOYSA-N
MW501.65 g/mol
LogP4.53
Rot. Bonds3

About 3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium

3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium (PubChem CID 58068044) has the molecular formula C19H25IrN4- and a molecular weight of 501.65 g/mol. Its IUPAC name is 3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium.

Molecular Properties

Compound Name3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium
PubChem CID58068044
Molecular FormulaC19H25IrN4-
Molecular Weight501.65 g/mol
Exact Mass502.17
IUPAC Name3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium
SMILESCc1c[c-]c(-c2nnc(C3CCCC3)n2C2CCCC2)c(C)n1.[Ir]
InChIInChI=1S/C19H25N4.Ir/c1-13-11-12-17(14(2)20-13)19-22-21-18(15-7-3-4-8-15)23(19)16-9-5-6-10-16;/h11,15-16H,3-10H2,1-2H3;/q-1;
InChIKeyMOWUPBZQXIYRPR-UHFFFAOYSA-N
XLogP4.53
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 54.53
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-(4-cyclohexyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium
CID 58068058
3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2-methyl-4H-pyridin-4-ide;iridium
CID 58068077

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium?
The IUPAC name of 3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium (CID 58068044) is 3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium.
What is the SMILES notation for 3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium?
The canonical SMILES for 3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium is Cc1c[c-]c(-c2nnc(C3CCCC3)n2C2CCCC2)c(C)n1.[Ir].
What is the InChIKey of 3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium?
The InChIKey is MOWUPBZQXIYRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N4.Ir/c1-13-11-12-17(14(2)20-13)19-22-21-18(15-7-3-4-8-15)23(19)16-9-5-6-10-16;/h11,15-16H,3-10H2,1-2H3;/q-1;.
What are the key properties of 3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium?
3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium has a molecular weight of 501.65 g/mol, XLogP of 4.53, 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)-2,6-dimethyl-4H-pyridin-4-ide;iridium is sourced from PubChem (CID 58068044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).