2,3,5-tritert-butyl-1,4-diazacyclohepta-2,4,6,7-tetraene

C17H28N2 — CID 135228527

IUPAC2,3,5-tritert-butyl-1,4-diazacyclohepta-2,4,6,7-tetraene
SMILESCC(C)(C)C1=NC(C(C)(C)C)=C(C(C)(C)C)N=C=C1
InChIInChI=1S/C17H28N2/c1-15(2,3)12-10-11-18-13(16(4,5)6)14(19-12)17(7,8)9/h10H,1-9H3
InChIKeyLLCOWPIUOUHQBF-UHFFFAOYSA-N
MW260.42 g/mol
LogP5.02
Rot. Bonds

About 2,3,5-tritert-butyl-1,4-diazacyclohepta-2,4,6,7-tetraene

2,3,5-tritert-butyl-1,4-diazacyclohepta-2,4,6,7-tetraene (PubChem CID 135228527) has the molecular formula C17H28N2 and a molecular weight of 260.42 g/mol. Its IUPAC name is 2,3,5-tritert-butyl-1,4-diazacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name2,3,5-tritert-butyl-1,4-diazacyclohepta-2,4,6,7-tetraene
PubChem CID135228527
Molecular FormulaC17H28N2
Molecular Weight260.42 g/mol
Exact Mass260.23
IUPAC Name2,3,5-tritert-butyl-1,4-diazacyclohepta-2,4,6,7-tetraene
SMILESCC(C)(C)C1=NC(C(C)(C)C)=C(C(C)(C)C)N=C=C1
InChIInChI=1S/C17H28N2/c1-15(2,3)12-10-11-18-13(16(4,5)6)14(19-12)17(7,8)9/h10H,1-9H3
InChIKeyLLCOWPIUOUHQBF-UHFFFAOYSA-N
XLogP5.02
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-tritert-butyl-1,4-diazacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 2,3,5-tritert-butyl-1,4-diazacyclohepta-2,4,6,7-tetraene (CID 135228527) is 2,3,5-tritert-butyl-1,4-diazacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 2,3,5-tritert-butyl-1,4-diazacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 2,3,5-tritert-butyl-1,4-diazacyclohepta-2,4,6,7-tetraene is CC(C)(C)C1=NC(C(C)(C)C)=C(C(C)(C)C)N=C=C1.
What is the InChIKey of 2,3,5-tritert-butyl-1,4-diazacyclohepta-2,4,6,7-tetraene?
The InChIKey is LLCOWPIUOUHQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-15(2,3)12-10-11-18-13(16(4,5)6)14(19-12)17(7,8)9/h10H,1-9H3.
What are the key properties of 2,3,5-tritert-butyl-1,4-diazacyclohepta-2,4,6,7-tetraene?
2,3,5-tritert-butyl-1,4-diazacyclohepta-2,4,6,7-tetraene has a molecular weight of 260.42 g/mol, XLogP of 5.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tritert-butyl-1,4-diazacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 135228527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).