1,3,5,7,9,11,13-heptacyclopentyl-15-{[ethenyl(methyl)phenylsilyl]oxy}pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane

• ChemBase ID: 136792
• Molecular Formular: C44H74O13Si9
• Molecular Mass: 1063.82006
• Monoisotopic Mass: 1062.30528122
• SMILES: C[Si](C=C)(c1ccccc1)O[Si]12O[Si]3(O[Si]4(O[Si]5(O[Si](O3)(O[Si](O1)(O[Si](O5)(O[Si](O4)(O2)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1
• Canonical SMILES: C=C[Si](c1ccccc1)(O[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)C
• InChI: InChI=1S/C44H74O13Si9/c1-3-58(2,37-21-5-4-6-22-37)45-66-55-63(42-31-15-16-32-42)49-60(39-25-9-10-26-39)46-59(38-23-7-8-24-38)47-61(51-63,40-27-11-12-28-40)53-65(57-66,44-35-19-20-36-44)54-62(48-59,41-29-13-14-30-41)52-64(50-60,56-66)43-33-17-18-34-43/h3-6,21-22,38-44H,1,7-20,23-36H2,2H3
• InChIKey: SPXNPTBFZARTRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5,7,9,11,13-heptacyclopentyl-15-{[ethenyl(methyl)phenylsilyl]oxy}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-{[ethenyl(methyl)phenylsilyl]oxy}pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxane
• Synonyms: (Methylphenylvinylsilyloxy)heptacyclopentylpentacyclooctasiloxane; Methylphenylvinylsilyloxy-POSS®; PSS-Methylphenylvinylsilyloxy-Heptacyclopentyl substituted; (甲苯基乙烯基硅氧基)七环戊基五环八硅氧烷; 甲苯基乙烯基硅氧基-POSS®; PSS-甲苯基乙烯基硅氧基-七环戊基取代物

Database IDs

• CAS Number: 312693-48-4
• MDL Number: MFCD02683495
• PubChem SID: 162231061
• PubChem CID: 4156824

CALCULATED PROPERTIES

• H Acceptors: 13
• H Donor: 0
• LogD (pH = 5.5): 13.5669
• LogD (pH = 7.4): 13.5669
• Log P: 13.5669
• Molar Refractivity: 212.192 cm^3
• Polarizability: 106.959076 Å^3
• Polar Surface Area: 119.99 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 245-249 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C44H74O13Si9

DETAILS

Sigma Aldrich - 527297

Legal Information
POSS is a registered trademark of Hybrid Plastics, Inc.