(2-{heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxan-1-yl}ethyl)diphenylphosphane

• ChemBase ID: 137208
• Molecular Formular: C49H77O12PSi8
• Molecular Mass: 1113.786241
• Monoisotopic Mass: 1112.33067679
• SMILES: c1ccc(cc1)P(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)c1ccccc1
• Canonical SMILES: C1CCC(C1)[Si]12O[Si]3(CCP(c4ccccc4)c4ccccc4)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/C49H77O12PSi8/c1-3-21-41(22-4-1)62(42-23-5-2-6-24-42)39-40-63-50-64(43-25-7-8-26-43)53-67(46-31-13-14-32-46)55-65(51-63,44-27-9-10-28-44)57-69(48-35-17-18-36-48)58-66(52-63,45-29-11-12-30-45)56-68(54-64,47-33-15-16-34-47)60-70(59-67,61-69)49-37-19-20-38-49/h1-6,21-24,43-49H,7-20,25-40H2
• InChIKey: WMFHTIJCSNSMDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{heptacyclopentylpentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl}ethyl)diphenylphosphane
• IUPAC Traditional name: (2-{heptacyclopentylpentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl}ethyl)diphenylphosphane
• Synonyms: 1,3,5,7,9,11,13-Heptacyclopentyl-15-[2-(diphenylphosphino)ethyl]pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane; Diphenylphosphinoethyl-PSS; PSS-2-(Diphenylphosphino)ethyl-heptacyclopentyl substituted; 1,3,5,7,9,11,13-七环戊基-15-[2-(二苯基膦基)乙基]五环[9.5.1.13,9.15,15.17,13]八硅氧烷; 二苯基膦乙基-PSS; PSS-2-(二苯基膦基)乙基-七环戊基取代

Database IDs

• CAS Number: 193404-80-7
• MDL Number: MFCD01321341
• PubChem SID: 162231473; 24871397
• PubChem CID: 4099875

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 14.8911
• LogD (pH = 7.4): 14.8911
• Log P: 14.8911
• Molar Refractivity: 235.4861 cm^3
• Polarizability: 113.970345 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 260-268 °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): C49H77O12PSi8