5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C21H21N — CID 90076820

IUPAC5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESc1cc2c(cc1-c1cc3c(cn1)C1CCC3C1)C1CCC2C1
InChIInChI=1S/C21H21N/c1-2-13-7-12(1)17-6-5-16(9-18(13)17)21-10-19-14-3-4-15(8-14)20(19)11-22-21/h5-6,9-15H,1-4,7-8H2
InChIKeyJQDAZTOTVLNNTC-UHFFFAOYSA-N
MW287.41 g/mol
LogP5.48
Rot. Bonds1

About 5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene

5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 90076820) has the molecular formula C21H21N and a molecular weight of 287.41 g/mol. Its IUPAC name is 5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID90076820
Molecular FormulaC21H21N
Molecular Weight287.41 g/mol
Exact Mass287.17
IUPAC Name5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESc1cc2c(cc1-c1cc3c(cn1)C1CCC3C1)C1CCC2C1
InChIInChI=1S/C21H21N/c1-2-13-7-12(1)17-6-5-16(9-18(13)17)21-10-19-14-3-4-15(8-14)20(19)11-22-21/h5-6,9-15H,1-4,7-8H2
InChIKeyJQDAZTOTVLNNTC-UHFFFAOYSA-N
XLogP5.48
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.41
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of 5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 90076820) is 5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for 5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for 5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene is c1cc2c(cc1-c1cc3c(cn1)C1CCC3C1)C1CCC2C1.
What is the InChIKey of 5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is JQDAZTOTVLNNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N/c1-2-13-7-12(1)17-6-5-16(9-18(13)17)21-10-19-14-3-4-15(8-14)20(19)11-22-21/h5-6,9-15H,1-4,7-8H2.
What are the key properties of 5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 287.41 g/mol, XLogP of 5.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 90076820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).