3,5-diphenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene

C22H19N — CID 23301367

IUPAC3,5-diphenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene
SMILESC1=CC2CCC1c1c(-c3ccccc3)[nH]c(-c3ccccc3)c12
InChIInChI=1S/C22H19N/c1-3-7-17(8-4-1)21-19-15-11-13-16(14-12-15)20(19)22(23-21)18-9-5-2-6-10-18/h1-11,13,15-16,23H,12,14H2
InChIKeyQYRYFRYBDCRFLV-UHFFFAOYSA-N
MW297.40 g/mol
LogP5.88
Rot. Bonds2

About 3,5-diphenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene

3,5-diphenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene (PubChem CID 23301367) has the molecular formula C22H19N and a molecular weight of 297.40 g/mol. Its IUPAC name is 3,5-diphenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene.

Molecular Properties

Compound Name3,5-diphenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene
PubChem CID23301367
Molecular FormulaC22H19N
Molecular Weight297.40 g/mol
Exact Mass297.15
IUPAC Name3,5-diphenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene
SMILESC1=CC2CCC1c1c(-c3ccccc3)[nH]c(-c3ccccc3)c12
InChIInChI=1S/C22H19N/c1-3-7-17(8-4-1)21-19-15-11-13-16(14-12-15)20(19)22(23-21)18-9-5-2-6-10-18/h1-11,13,15-16,23H,12,14H2
InChIKeyQYRYFRYBDCRFLV-UHFFFAOYSA-N
XLogP5.88
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.40
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diphenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene?
The IUPAC name of 3,5-diphenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene (CID 23301367) is 3,5-diphenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene.
What is the SMILES notation for 3,5-diphenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene?
The canonical SMILES for 3,5-diphenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene is C1=CC2CCC1c1c(-c3ccccc3)[nH]c(-c3ccccc3)c12.
What is the InChIKey of 3,5-diphenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene?
The InChIKey is QYRYFRYBDCRFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N/c1-3-7-17(8-4-1)21-19-15-11-13-16(14-12-15)20(19)22(23-21)18-9-5-2-6-10-18/h1-11,13,15-16,23H,12,14H2.
What are the key properties of 3,5-diphenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene?
3,5-diphenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene has a molecular weight of 297.40 g/mol, XLogP of 5.88, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene is sourced from PubChem (CID 23301367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).