4-tert-butyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C13H22N4 — CID 136839393

IUPAC4-tert-butyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCC(C)(C)c1cc2n(n1)C1CCNCC1CN2
InChIInChI=1S/C13H22N4/c1-13(2,3)11-6-12-15-8-9-7-14-5-4-10(9)17(12)16-11/h6,9-10,14-15H,4-5,7-8H2,1-3H3
InChIKeyNEQMLXGRQTXYIE-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.76
Rot. Bonds

About 4-tert-butyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

4-tert-butyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 136839393) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 4-tert-butyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name4-tert-butyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID136839393
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name4-tert-butyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCC(C)(C)c1cc2n(n1)C1CCNCC1CN2
InChIInChI=1S/C13H22N4/c1-13(2,3)11-6-12-15-8-9-7-14-5-4-10(9)17(12)16-11/h6,9-10,14-15H,4-5,7-8H2,1-3H3
InChIKeyNEQMLXGRQTXYIE-UHFFFAOYSA-N
XLogP1.76
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of 4-tert-butyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 136839393) is 4-tert-butyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for 4-tert-butyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for 4-tert-butyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is CC(C)(C)c1cc2n(n1)C1CCNCC1CN2.
What is the InChIKey of 4-tert-butyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is NEQMLXGRQTXYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-13(2,3)11-6-12-15-8-9-7-14-5-4-10(9)17(12)16-11/h6,9-10,14-15H,4-5,7-8H2,1-3H3.
What are the key properties of 4-tert-butyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
4-tert-butyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 234.35 g/mol, XLogP of 1.76, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 136839393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).