triphenyl[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]phosphanium bromide

• ChemBase ID: 165172
• Molecular Formular: C28H32BrP
• Molecular Mass: 479.431441
• Monoisotopic Mass: 478.14249965
• SMILES: C1CCC(=C(C1(C)C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C.[Br-]
• Canonical SMILES: CC1=C(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(CCC1)(C)C.[Br-]
• InChI: InChI=1S/C28H32P.BrH/c1-23-14-13-21-28(2,3)27(23)22-29(24-15-7-4-8-16-24,25-17-9-5-10-18-25)26-19-11-6-12-20-26;/h4-12,15-20H,13-14,21-22H2,1-3H3;1H/q+1;/p-1
• InChIKey: ILCRIYBFEOAUEZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenyl[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]phosphanium bromide
• IUPAC Traditional name: triphenyl[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]phosphanium bromide
• Synonyms: Triphenyl[(2,6,6-trimethyl-1-cyclohexen-1-yl)methyl]phosphonium Bromide; β-Cyclogeranyltriphenylphosphonium Bromide

Database IDs

• CAS Number: 56013-01-5
• PubChem SID: 162259305
• PubChem CID: 10950920

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.244876
• LogD (pH = 7.4): 7.244876
• Log P: 7.244876
• Molar Refractivity: 127.0449 cm^3
• Polarizability: 50.080555 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - C987850

Intermediate in the preparation of Retinoic Acid derivatives and Retinoid analogs.

REFERENCES

• Shinada, T., et al.: Chem. Pharm. Bull., 44, 264 (1996)
• Vuligonda, V., et al.: Bioorg. Med. Chem. Lett., 9, 589 (1996)