1,3,5,7,9,11,14-heptacyclopentyl-14-{[dimethyl(3,3,3-trifluoropropyl)silyl]oxy}tricyclo[7.3.3.15,11]heptasiloxane-3,7-diol

• ChemBase ID: 139412
• Molecular Formular: C40H75F3O12Si8
• Molecular Mass: 1029.6955096
• Monoisotopic Mass: 1028.33647476
• SMILES: C[Si](C)(CCC(F)(F)F)O[Si]1(O[Si]2(O[Si](O[Si]3(O[Si](O[Si](O1)(O[Si](O3)(O2)C1CCCC1)C1CCCC1)(C1CCCC1)O)C1CCCC1)(C1CCCC1)O)C1CCCC1)C1CCCC1
• Canonical SMILES: FC(CC[Si](O[Si]1(O[Si]2(O[Si](O)(O[Si]3(O[Si](O2)(O[Si](O1)(O[Si](O)(O3)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)(C)C)(F)F
• InChI: InChI=1S/C40H75F3O12Si8/c1-56(2,32-31-40(41,42)43)46-59(35-21-7-8-22-35)51-61(37-25-11-12-26-37)49-57(44,33-17-3-4-18-33)47-60(36-23-9-10-24-36)48-58(45,34-19-5-6-20-34)50-62(52-59,38-27-13-14-28-38)55-63(53-60,54-61)39-29-15-16-30-39/h33-39,44-45H,3-32H2,1-2H3
• InChIKey: HQNWNXRBAADVNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5,7,9,11,14-heptacyclopentyl-14-{[dimethyl(3,3,3-trifluoropropyl)silyl]oxy}tricyclo[7.3.3.1^5,^1^1]heptasiloxane-3,7-diol
• IUPAC Traditional name: 1,3,5,7,9,11,14-heptacyclopentyl-14-{[dimethyl(3,3,3-trifluoropropyl)silyl]oxy}tricyclo[7.3.3.1^5,^1^1]heptasiloxane-3,7-diol
• Synonyms: [[Dimethyl(trifluoromethyl)ethyl]silyloxy]heptacyclopentyltricycloheptasiloxanediol; [[二甲基(三氟甲基)乙基]硅氧基]七环戊烷三环七硅氧烷二醇

Database IDs

• CAS Number: 352538-85-3
• PubChem SID: 162233660; 24878773
• PubChem CID: 16217070

CALCULATED PROPERTIES

• Acid pKa: 7.9207416
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): 12.491062
• LogD (pH = 7.4): 12.371459
• Log P: 12.4927
• Molar Refractivity: 199.7483 cm^3
• Polarizability: 98.34612 Å^3
• Polar Surface Area: 132.76 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 138-142 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C40H75F3O12Si8

DETAILS

Sigma Aldrich - 544566

Packaging
1 g in glass bottle