12-tert-butyl-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C12H16N4 — CID 176836936

IUPAC12-tert-butyl-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCC(C)(C)c1nnc2cc3c(nn12)CCC3
InChIInChI=1S/C12H16N4/c1-12(2,3)11-14-13-10-7-8-5-4-6-9(8)15-16(10)11/h7H,4-6H2,1-3H3
InChIKeyPVGAMIRWULQGFZ-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.91
Rot. Bonds

About 12-tert-butyl-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

12-tert-butyl-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 176836936) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 12-tert-butyl-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name12-tert-butyl-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID176836936
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name12-tert-butyl-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCC(C)(C)c1nnc2cc3c(nn12)CCC3
InChIInChI=1S/C12H16N4/c1-12(2,3)11-14-13-10-7-8-5-4-6-9(8)15-16(10)11/h7H,4-6H2,1-3H3
InChIKeyPVGAMIRWULQGFZ-UHFFFAOYSA-N
XLogP1.91
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-tert-butyl-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 12-tert-butyl-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 176836936) is 12-tert-butyl-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 12-tert-butyl-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 12-tert-butyl-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is CC(C)(C)c1nnc2cc3c(nn12)CCC3.
What is the InChIKey of 12-tert-butyl-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is PVGAMIRWULQGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-12(2,3)11-14-13-10-7-8-5-4-6-9(8)15-16(10)11/h7H,4-6H2,1-3H3.
What are the key properties of 12-tert-butyl-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
12-tert-butyl-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 216.29 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-tert-butyl-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 176836936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).