1-(cyclohex-3-en-1-yl)-3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane

• ChemBase ID: 148615
• Molecular Formular: C41H72O12Si8
• Molecular Mass: 981.68718
• Monoisotopic Mass: 980.31779
• SMILES: C1CCC(C1)[Si]12O[Si]3(O[Si]4(O[Si](O1)(O[Si]1(O[Si](O2)(O[Si](O3)(O[Si](O4)(O1)C1CCC=CC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1
• Canonical SMILES: C1=CCC(CC1)[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/C41H72O12Si8/c1-2-18-34(19-3-1)54-42-55(35-20-4-5-21-35)45-58(38-26-10-11-27-38)47-56(43-54,36-22-6-7-23-36)49-60(40-30-14-15-31-40)50-57(44-54,37-24-8-9-25-37)48-59(46-55,39-28-12-13-29-39)52-61(51-58,53-60)41-32-16-17-33-41/h1-2,34-41H,3-33H2
• InChIKey: VHADFQZVTXSMFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-3-en-1-yl)-3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxane
• IUPAC Traditional name: 1-(cyclohex-3-en-1-yl)-3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxane
• Synonyms: 1-(3-Cyclohexen-1-yl)-3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane; Cyclohexenyl-POSS®; PSS-(3-Cyclohexen-1-yl)-Heptacyclopentyl substituted; 1-(3-环己烯-1-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; 环己烯基-POSS®; PSS-(3-环己烯基)-七环戊基取代

Database IDs

• CAS Number: 307496-29-3
• MDL Number: MFCD02093735
• PubChem SID: 162242790
• PubChem CID: 3482779

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 12.8681
• LogD (pH = 7.4): 12.8681
• Log P: 12.8681
• Molar Refractivity: 197.8088 cm^3
• Polarizability: 98.54406 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >350 °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): C41H72O12Si8

DETAILS

Sigma Aldrich - 521035

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