1,3,5,7,9,11,13-heptacyclopentyl-15-(prop-2-en-1-yl)pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane

• ChemBase ID: 150807
• Molecular Formular: C38H68O12Si8
• Molecular Mass: 941.62332
• Monoisotopic Mass: 940.28648987
• SMILES: C=CC[Si]12O[Si]3(O[Si]4(O[Si](O1)(O[Si]1(O[Si](O2)(O[Si](O3)(O[Si](O4)(O1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1
• Canonical SMILES: C=CC[Si]12O[Si]3(O[Si]4(O[Si](O2)(O[Si]2(O[Si](O1)(O[Si](O3)(O[Si](O4)(O2)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1
• InChI: InChI=1S/C38H68O12Si8/c1-2-31-51-39-52(32-17-3-4-18-32)42-55(35-23-9-10-24-35)44-53(40-51,33-19-5-6-20-33)46-57(37-27-13-14-28-37)47-54(41-51,34-21-7-8-22-34)45-56(43-52,36-25-11-12-26-36)49-58(48-55,50-57)38-29-15-16-30-38/h2,32-38H,1,3-31H2
• InChIKey: WPWQPIMCUOEXGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5,7,9,11,13-heptacyclopentyl-15-(prop-2-en-1-yl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxane
• IUPAC Traditional name: 1,3,5,7,9,11,13-heptacyclopentyl-15-(prop-2-en-1-yl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxane
• Synonyms: 1-Allyl-3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane; Allyl-POSS®; PSS-Allyl-Heptacyclopentyl substituted; 1-烯丙基-3,5,7,9,11,13,15-七环戊基五环[9.5.1.13,9.15,15.17,13]八硅氧烷; 烯丙基-POSS®; PSS-烯丙基-七环戊基取代

Database IDs

• CAS Number: 205131-81-3
• MDL Number: MFCD00799467
• PubChem SID: 162244967; 24870526
• PubChem CID: 4370244

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 12.3142
• LogD (pH = 7.4): 12.3142
• Log P: 12.3142
• Molar Refractivity: 184.7169 cm^3
• Polarizability: 93.77118 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235 °F

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C38H68O12Si8

DETAILS

Sigma Aldrich - 468592

Packaging
1 g in glass bottle
Application
Polyhedral oligomeric silsesquioxane (POSS) monomer, useful as model for silica surfaces,1 and for the formation of novel polymeric materials.2
Legal Information
POSS is a registered trademark of Hybrid Plastics, Inc.