4-(4-methoxyphenyl)-2-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaene

• ChemBase ID: 209883
• Molecular Formular: C28H25NO
• Molecular Mass: 391.5042
• Monoisotopic Mass: 391.19361443
• SMILES: n12c3c(c4c2cccc4)CCCC3C(C=C1c1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1C=C(c2ccccc2)n2c3C1CCCc3c1c2cccc1
• InChI: InChI=1S/C28H25NO/c1-30-21-16-14-19(15-17-21)25-18-27(20-8-3-2-4-9-20)29-26-13-6-5-10-22(26)23-11-7-12-24(25)28(23)29/h2-6,8-10,13-18,24-25H,7,11-12H2,1H3
• InChIKey: KEVGTPADZDHQBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-2-phenyl-1-azatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-2,9(16),10,12,14-pentaene
• IUPAC Traditional name: 4-(4-methoxyphenyl)-2-phenyl-1-azatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-2,9(16),10,12,14-pentaene

Database IDs

• PubChem SID: 164265793
• PubChem CID: 4835963

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.5631757
• LogD (pH = 7.4): 6.5631757
• Log P: 6.5631757
• Molar Refractivity: 123.7789 cm^3
• Polarizability: 48.496178 Å^3
• Polar Surface Area: 14.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds