1,3,5,7,9,11,13-heptacyclopentyl-3,7,13-tris({[dimethyl(3,3,3-trifluoropropyl)silyl]oxy})tricyclo[7.5.1.15,11]heptasiloxane

• ChemBase ID: 141992
• Molecular Formular: C50H93F9O12Si10
• Molecular Mass: 1338.1068488
• Monoisotopic Mass: 1336.42159772
• SMILES: C[Si](C)(CCC(F)(F)F)O[Si]1(O[Si]2(O[Si]3(O[Si](O1)(O[Si](O[Si](O2)(O[Si](O3)(C1CCCC1)O[Si](C)(C)CCC(F)(F)F)C1CCCC1)(C1CCCC1)O[Si](C)(C)CCC(F)(F)F)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1
• Canonical SMILES: FC(CC[Si](O[Si]1(O[Si]2(O[Si]3(O[Si](O[Si](O1)(O[Si](O3)(O[Si](CCC(F)(F)F)(C)C)C1CCCC1)C1CCCC1)(O[Si](O2)(O[Si](CCC(F)(F)F)(C)C)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)(C)C)(F)F
• InChI: InChI=1S/C50H93F9O12Si10/c1-72(2,38-35-48(51,52)53)60-75(41-21-7-8-22-41)63-78(44-27-13-14-28-44)65-76(42-23-9-10-24-42,61-73(3,4)39-36-49(54,55)56)67-80(46-31-17-18-32-46)70-79(64-75,45-29-15-16-30-45)66-77(43-25-11-12-26-43,62-74(5,6)40-37-50(57,58)59)68-81(69-78,71-80)47-33-19-20-34-47/h41-47H,7-40H2,1-6H3
• InChIKey: NOEAYKSULGSQCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5,7,9,11,13-heptacyclopentyl-3,7,13-tris({[dimethyl(3,3,3-trifluoropropyl)silyl]oxy})tricyclo[7.5.1.1^5,^1^1]heptasiloxane
• IUPAC Traditional name: 1,3,5,7,9,11,13-heptacyclopentyl-3,7,13-tris({[dimethyl(3,3,3-trifluoropropyl)silyl]oxy})tricyclo[7.5.1.1^5,^1^1]heptasiloxane
• Synonyms: Tris((dimethyl(trifluoromethyl)ethyl)silyloxy)heptacyclopentyltricycloheptasiloxane; 三((二甲基(三氟甲基)乙基)硅氧基)七环戊基三环七硅氧烷

Database IDs

• MDL Number: MFCD06200730
• PubChem SID: 162236224
• PubChem CID: 71310708

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 19.2279
• LogD (pH = 7.4): 19.2279
• Log P: 19.2279
• Molar Refractivity: 251.7483 cm^3
• Polarizability: 121.52104 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 206 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C50H93F9O12Si10

DETAILS

Sigma Aldrich - 643424

Packaging
5 g in glass bottle