2-tert-butyl-3-[5-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;iridium

C19H29IrN4- — CID 58068066

IUPAC2-tert-butyl-3-[5-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;iridium
SMILESCCCCc1nnc(-c2[c-]ccnc2C(C)(C)C)n1CC(C)C.[Ir]
InChIInChI=1S/C19H29N4.Ir/c1-7-8-11-16-21-22-18(23(16)13-14(2)3)15-10-9-12-20-17(15)19(4,5)6;/h9,12,14H,7-8,11,13H2,1-6H3;/q-1;
InChIKeyPYLUYEWPAGHYIM-UHFFFAOYSA-N
MW505.69 g/mol
LogP4.43
Rot. Bonds6

About 2-tert-butyl-3-[5-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;iridium

2-tert-butyl-3-[5-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;iridium (PubChem CID 58068066) has the molecular formula C19H29IrN4- and a molecular weight of 505.69 g/mol. Its IUPAC name is 2-tert-butyl-3-[5-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;iridium.

Molecular Properties

Compound Name2-tert-butyl-3-[5-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;iridium
PubChem CID58068066
Molecular FormulaC19H29IrN4-
Molecular Weight505.69 g/mol
Exact Mass506.20
IUPAC Name2-tert-butyl-3-[5-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;iridium
SMILESCCCCc1nnc(-c2[c-]ccnc2C(C)(C)C)n1CC(C)C.[Ir]
InChIInChI=1S/C19H29N4.Ir/c1-7-8-11-16-21-22-18(23(16)13-14(2)3)15-10-9-12-20-17(15)19(4,5)6;/h9,12,14H,7-8,11,13H2,1-6H3;/q-1;
InChIKeyPYLUYEWPAGHYIM-UHFFFAOYSA-N
XLogP4.43
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 54.43
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-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
3,6-dimethyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide;iridium
CID 58517614
iridium;7-isocyano-3-methyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide
CID 58518001
iridium;3-methyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide
CID 58518020

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[5-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;iridium?
The IUPAC name of 2-tert-butyl-3-[5-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;iridium (CID 58068066) is 2-tert-butyl-3-[5-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;iridium.
What is the SMILES notation for 2-tert-butyl-3-[5-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;iridium?
The canonical SMILES for 2-tert-butyl-3-[5-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;iridium is CCCCc1nnc(-c2[c-]ccnc2C(C)(C)C)n1CC(C)C.[Ir].
What is the InChIKey of 2-tert-butyl-3-[5-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;iridium?
The InChIKey is PYLUYEWPAGHYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N4.Ir/c1-7-8-11-16-21-22-18(23(16)13-14(2)3)15-10-9-12-20-17(15)19(4,5)6;/h9,12,14H,7-8,11,13H2,1-6H3;/q-1;.
What are the key properties of 2-tert-butyl-3-[5-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;iridium?
2-tert-butyl-3-[5-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;iridium has a molecular weight of 505.69 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[5-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;iridium is sourced from PubChem (CID 58068066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).