4-tert-butyl-6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene

C20H23N — CID 58513946

IUPAC4-tert-butyl-6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESCC(C)(C)c1cc(-c2ccccc2)c2c(n1)C1CCC2C1
InChIInChI=1S/C20H23N/c1-20(2,3)17-12-16(13-7-5-4-6-8-13)18-14-9-10-15(11-14)19(18)21-17/h4-8,12,14-15H,9-11H2,1-3H3
InChIKeyQEWNFVPUUKYKER-UHFFFAOYSA-N
MW277.41 g/mol
LogP5.41
Rot. Bonds1

About 4-tert-butyl-6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene

4-tert-butyl-6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (PubChem CID 58513946) has the molecular formula C20H23N and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-tert-butyl-6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene.

Molecular Properties

Compound Name4-tert-butyl-6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
PubChem CID58513946
Molecular FormulaC20H23N
Molecular Weight277.41 g/mol
Exact Mass277.18
IUPAC Name4-tert-butyl-6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESCC(C)(C)c1cc(-c2ccccc2)c2c(n1)C1CCC2C1
InChIInChI=1S/C20H23N/c1-20(2,3)17-12-16(13-7-5-4-6-8-13)18-14-9-10-15(11-14)19(18)21-17/h4-8,12,14-15H,9-11H2,1-3H3
InChIKeyQEWNFVPUUKYKER-UHFFFAOYSA-N
XLogP5.41
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.41
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The IUPAC name of 4-tert-butyl-6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (CID 58513946) is 4-tert-butyl-6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene.
What is the SMILES notation for 4-tert-butyl-6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The canonical SMILES for 4-tert-butyl-6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is CC(C)(C)c1cc(-c2ccccc2)c2c(n1)C1CCC2C1.
What is the InChIKey of 4-tert-butyl-6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is QEWNFVPUUKYKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N/c1-20(2,3)17-12-16(13-7-5-4-6-8-13)18-14-9-10-15(11-14)19(18)21-17/h4-8,12,14-15H,9-11H2,1-3H3.
What are the key properties of 4-tert-butyl-6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
4-tert-butyl-6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 277.41 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 58513946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).