1-{2-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane

• ChemBase ID: 138851
• Molecular Formular: C44H76O12Si8
• Molecular Mass: 1021.75104
• Monoisotopic Mass: 1020.34909013
• 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)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)CCC1C[C@H]2C[C@@H]1C=C2
• Canonical SMILES: C1CCC(C1)[Si]12O[Si]3(CCC4C[C@H]5C[C@@H]4C=C5)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
• InChI: InChI=1S/C44H76O12Si8/c1-2-16-38(15-1)58-45-57(32-31-37-34-35-29-30-36(37)33-35)46-59(39-17-3-4-18-39)50-61(48-58,41-21-7-8-22-41)54-64(44-27-13-14-28-44)55-62(49-58,42-23-9-10-24-42)51-60(47-57,40-19-5-6-20-40)53-63(52-59,56-64)43-25-11-12-26-43/h29-30,35-44H,1-28,31-34H2/t35-,36+,37?,57?,58?,59?,60?,61?,62?,63?,64?/m1/s1
• InChIKey: RNYFPCBPUJIHRR-WCZCRHMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-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-{2-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxane
• Synonyms: Norbornenylethyl-POSS®; PSS-(2-(5-Norbornen-2-yl)ethyl)-Heptacyclopentyl substituted; 1-[2-(5-Norbornen-2-yl)ethyl]-3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane; 1-[2-(5-降冰片烯-2-基)乙基]-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; 降冰片烯基乙基-POSS®; PSS-(2-(5-降冰片烯-2-基)乙基)-七环戊基取代

Database IDs

• CAS Number: 188859-53-2
• MDL Number: MFCD00799569
• PubChem SID: 162233102; 24870527
• PubChem CID: 71310186

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 13.2969
• LogD (pH = 7.4): 13.2969
• Log P: 13.2969
• Molar Refractivity: 209.7878 cm^3
• Polarizability: 103.31911 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F

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): C44H76O12Si8

DETAILS

Sigma Aldrich - 468606

Features and Benefits
Polyhedral oligomeric silsesquioxane (POSS) monomer, useful as model for silica surfaces,3 and for the formation of novel polymeric materials.4
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.