tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile

• ChemBase ID: 287701
• Molecular Formular: C16H13N
• Molecular Mass: 219.28112
• Monoisotopic Mass: 219.10479942
• SMILES: N#CC1c2ccccc2CCc2ccccc12
• Canonical SMILES: N#CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C16H13N/c17-11-16-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)16/h1-8,16H,9-10H2
• InChIKey: FTGVWSKYBMZSOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
• IUPAC Traditional name: tricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
• Synonyms: 10,11-Dihydro-5H-dibenzo[a,d]cycloheptene-5-carbonitrile

Database IDs

• CAS Number: 1729-63-1
• PubChem SID: 180673232
• PubChem CID: 14091111

CALCULATED PROPERTIES

• Acid pKa: 13.547153
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9088502
• LogD (pH = 7.4): 3.9088497
• Log P: 3.9088502
• Molar Refractivity: 69.2946 cm^3
• Polarizability: 26.28886 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%