1,3,5,7,9,11,14-heptacyclopentyl-3,7,14-trifluorotricyclo[7.3.3.15,11]heptasiloxane

• ChemBase ID: 151294
• Molecular Formular: C35H63F3O9Si7
• Molecular Mass: 881.4630296
• Monoisotopic Mass: 880.28090398
• SMILES: C1CCC(C1)[Si]12O[Si]3(O[Si](O[Si](O1)(O[Si](O[Si](O2)(O[Si](O3)(C1CCCC1)F)C1CCCC1)(C1CCCC1)F)C1CCCC1)(C1CCCC1)F)C1CCCC1
• Canonical SMILES: F[Si]1(O[Si]2(O[Si]3(O[Si](O1)(O[Si](F)(O[Si](O3)(O[Si](O2)(F)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1
• InChI: InChI=1S/C35H63F3O9Si7/c36-48(29-15-1-2-16-29)39-51(32-21-7-8-22-32)41-49(37,30-17-3-4-18-30)43-53(34-25-11-12-26-34)44-50(38,31-19-5-6-20-31)42-52(40-48,33-23-9-10-24-33)46-54(45-51,47-53)35-27-13-14-28-35/h29-35H,1-28H2
• InChIKey: MHANYKIZQPHDKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5,7,9,11,14-heptacyclopentyl-3,7,14-trifluorotricyclo[7.3.3.1^5,^1^1]heptasiloxane
• IUPAC Traditional name: 1,3,5,7,9,11,14-heptacyclopentyl-3,7,14-trifluorotricyclo[7.3.3.1^5,^1^1]heptasiloxane
• Synonyms: Trifluoro-POSS®; endo-3,7,14-Trifluoro-1,3,5,7,9,11,14-heptacyclopentyltricyclo[7.3.3.15,11]heptasiloxane; 三氟-POSS®; 内-3,7,14-三氟-1,3,5,7,9,11,14-七环戊基三环[7.3.3.15,11]七硅氧烷

Database IDs

• CAS Number: 307531-89-1
• MDL Number: MFCD02683449
• PubChem SID: 24878037; 162245450
• PubChem CID: 3644633

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 11.7612
• LogD (pH = 7.4): 11.7612
• Log P: 11.7612
• Molar Refractivity: 170.5584 cm^3
• Polarizability: 84.16694 Å^3
• Polar Surface Area: 83.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 98-106 °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): C35H63F3O9Si7

DETAILS

Sigma Aldrich - 534439

Packaging
1, 5 g in glass bottle
Legal Information
POSS is a registered trademark of Hybrid Plastics, Inc.