5-tert-butyl-10H-tetrazolo[5,1-a]isoquinolin-10-ide;iridium

C13H13IrN4- — CID 58518036

IUPAC5-tert-butyl-10H-tetrazolo[5,1-a]isoquinolin-10-ide;iridium
SMILESCC(C)(C)c1cc2ccc[c-]c2c2nnnn12.[Ir]
InChIInChI=1S/C13H13N4.Ir/c1-13(2,3)11-8-9-6-4-5-7-10(9)12-14-15-16-17(11)12;/h4-6,8H,1-3H3;/q-1;
InChIKeyRXRFXKQENABNAR-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.37
Rot. Bonds

About 5-tert-butyl-10H-tetrazolo[5,1-a]isoquinolin-10-ide;iridium

5-tert-butyl-10H-tetrazolo[5,1-a]isoquinolin-10-ide;iridium (PubChem CID 58518036) has the molecular formula C13H13IrN4- and a molecular weight of 417.49 g/mol. Its IUPAC name is 5-tert-butyl-10H-tetrazolo[5,1-a]isoquinolin-10-ide;iridium.

Molecular Properties

Compound Name5-tert-butyl-10H-tetrazolo[5,1-a]isoquinolin-10-ide;iridium
PubChem CID58518036
Molecular FormulaC13H13IrN4-
Molecular Weight417.49 g/mol
Exact Mass418.08
IUPAC Name5-tert-butyl-10H-tetrazolo[5,1-a]isoquinolin-10-ide;iridium
SMILESCC(C)(C)c1cc2ccc[c-]c2c2nnnn12.[Ir]
InChIInChI=1S/C13H13N4.Ir/c1-13(2,3)11-8-9-6-4-5-7-10(9)12-14-15-16-17(11)12;/h4-6,8H,1-3H3;/q-1;
InChIKeyRXRFXKQENABNAR-UHFFFAOYSA-N
XLogP2.37
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.37
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

iridium;5-methyl-10H-tetrazolo[5,1-a]isoquinolin-10-ide
CID 58517694
3,5-dimethyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide;iridium
CID 58517831
5,6-dimethyl-10H-tetrazolo[5,1-a]isoquinolin-10-ide;iridium
CID 155613324
1,5-Di(cyclopenta-1,3-dien-1-yl)tetrazole
CID 175523157

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-10H-tetrazolo[5,1-a]isoquinolin-10-ide;iridium?
The IUPAC name of 5-tert-butyl-10H-tetrazolo[5,1-a]isoquinolin-10-ide;iridium (CID 58518036) is 5-tert-butyl-10H-tetrazolo[5,1-a]isoquinolin-10-ide;iridium.
What is the SMILES notation for 5-tert-butyl-10H-tetrazolo[5,1-a]isoquinolin-10-ide;iridium?
The canonical SMILES for 5-tert-butyl-10H-tetrazolo[5,1-a]isoquinolin-10-ide;iridium is CC(C)(C)c1cc2ccc[c-]c2c2nnnn12.[Ir].
What is the InChIKey of 5-tert-butyl-10H-tetrazolo[5,1-a]isoquinolin-10-ide;iridium?
The InChIKey is RXRFXKQENABNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N4.Ir/c1-13(2,3)11-8-9-6-4-5-7-10(9)12-14-15-16-17(11)12;/h4-6,8H,1-3H3;/q-1;.
What are the key properties of 5-tert-butyl-10H-tetrazolo[5,1-a]isoquinolin-10-ide;iridium?
5-tert-butyl-10H-tetrazolo[5,1-a]isoquinolin-10-ide;iridium has a molecular weight of 417.49 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-10H-tetrazolo[5,1-a]isoquinolin-10-ide;iridium is sourced from PubChem (CID 58518036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).