3,5-diphenyltetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2,5,7,9,11,13,15-octaen-4-one

• ChemBase ID: 301838
• Molecular Formular: C29H18O
• Molecular Mass: 382.45262
• Monoisotopic Mass: 382.1357652
• SMILES: c1ccc(cc1)C1=c2c3ccccc3c3ccccc3c2=C(C1=O)c1ccccc1
• Canonical SMILES: O=C1C(=c2c(=C1c1ccccc1)c1ccccc1c1c2cccc1)c1ccccc1
• InChI: InChI=1S/C29H18O/c30-29-25(19-11-3-1-4-12-19)27-23-17-9-7-15-21(23)22-16-8-10-18-24(22)28(27)26(29)20-13-5-2-6-14-20/h1-18H
• InChIKey: MNSDGJFEKUKHGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diphenyltetracyclo[11.4.0.0^2,^6.0^7,^1^2]heptadeca-1(17),2,5,7,9,11,13,15-octaen-4-one
• IUPAC Traditional name: 3,5-diphenyltetracyclo[11.4.0.0^2,^6.0^7,^1^2]heptadeca-1(17),2,5,7,9,11,13,15-octaen-4-one
• Synonyms: Phencyclone; 9,10-菲并1,12-二苯基环戊二烯酮

Database IDs

• CAS Number: 5660-91-3
• EC Number: 227-112-4
• MDL Number: MFCD00051451
• Beilstein Number: 2061817

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.081225
• LogD (pH = 7.4): 7.081225
• Log P: 7.081225
• Molar Refractivity: 122.5694 cm^3
• Polarizability: 48.341743 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 245-249°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%

REFERENCES

• Reactive diene in which 1,4-addition completes the aromatic phenanthrene system.