4,6,10,12-tetratert-butyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3,5,7,9,11-hexaene

C27H39N — CID 14941339

IUPAC4,6,10,12-tetratert-butyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3,5,7,9,11-hexaene
SMILESCC(C)(C)C1=CC(C(C)(C)C)=c2cc3c(nc21)=C(C(C)(C)C)C=C3C(C)(C)C
InChIInChI=1S/C27H39N/c1-24(2,3)18-14-20(26(7,8)9)22-16(18)13-17-19(25(4,5)6)15-21(23(17)28-22)27(10,11)12/h13-15H,1-12H3
InChIKeyHLKJARIZLJAGRA-UHFFFAOYSA-N
MW377.62 g/mol
LogP6.36
Rot. Bonds

About 4,6,10,12-tetratert-butyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3,5,7,9,11-hexaene

4,6,10,12-tetratert-butyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3,5,7,9,11-hexaene (PubChem CID 14941339) has the molecular formula C27H39N and a molecular weight of 377.62 g/mol. Its IUPAC name is 4,6,10,12-tetratert-butyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3,5,7,9,11-hexaene.

Molecular Properties

Compound Name4,6,10,12-tetratert-butyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3,5,7,9,11-hexaene
PubChem CID14941339
Molecular FormulaC27H39N
Molecular Weight377.62 g/mol
Exact Mass377.31
IUPAC Name4,6,10,12-tetratert-butyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3,5,7,9,11-hexaene
SMILESCC(C)(C)C1=CC(C(C)(C)C)=c2cc3c(nc21)=C(C(C)(C)C)C=C3C(C)(C)C
InChIInChI=1S/C27H39N/c1-24(2,3)18-14-20(26(7,8)9)22-16(18)13-17-19(25(4,5)6)15-21(23(17)28-22)27(10,11)12/h13-15H,1-12H3
InChIKeyHLKJARIZLJAGRA-UHFFFAOYSA-N
XLogP6.36
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.62
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,6,10,12-tetratert-butyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3,5,7,9,11-hexaene?
The IUPAC name of 4,6,10,12-tetratert-butyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3,5,7,9,11-hexaene (CID 14941339) is 4,6,10,12-tetratert-butyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3,5,7,9,11-hexaene.
What is the SMILES notation for 4,6,10,12-tetratert-butyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3,5,7,9,11-hexaene?
The canonical SMILES for 4,6,10,12-tetratert-butyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3,5,7,9,11-hexaene is CC(C)(C)C1=CC(C(C)(C)C)=c2cc3c(nc21)=C(C(C)(C)C)C=C3C(C)(C)C.
What is the InChIKey of 4,6,10,12-tetratert-butyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3,5,7,9,11-hexaene?
The InChIKey is HLKJARIZLJAGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N/c1-24(2,3)18-14-20(26(7,8)9)22-16(18)13-17-19(25(4,5)6)15-21(23(17)28-22)27(10,11)12/h13-15H,1-12H3.
What are the key properties of 4,6,10,12-tetratert-butyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3,5,7,9,11-hexaene?
4,6,10,12-tetratert-butyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3,5,7,9,11-hexaene has a molecular weight of 377.62 g/mol, XLogP of 6.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,10,12-tetratert-butyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3,5,7,9,11-hexaene is sourced from PubChem (CID 14941339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).