4-[({heptacyclopentylpentacyclo[9.5.1.11,13.13,9.15,9]octasiloxan-5-yl}oxy)dimethylsilyl]butanenitrile

• ChemBase ID: 139385
• Molecular Formular: C41H75NO13Si9
• Molecular Mass: 1042.8026
• Monoisotopic Mass: 1041.31618025
• SMILES: C[Si](C)(CCCC#N)O[Si]12O[Si](O[Si]3(O1)O[Si]1(O[Si]4(O[Si](O[Si](O4)(O1)O[Si](O3)(O2)C1CCCC1)(C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)(C1CCCC1)C1CCCC1
• Canonical SMILES: N#CCCC[Si](O[Si]12O[Si]3(O[Si](O1)(O[Si]14O[Si](O3)(O[Si](O1)(O[Si](O4)(C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)O[Si](O2)(C1CCCC1)C1CCCC1)(C)C
• InChI: InChI=1S/C41H75NO13Si9/c1-56(2,34-18-17-33-42)43-62-46-58(37-23-7-8-24-37,38-25-9-10-26-38)47-64(55-62)51-60(40-29-13-14-30-40)48-59(39-27-11-12-28-39)44-57(35-19-3-4-20-35,36-21-5-6-22-36)45-63(49-59,50-60)53-61(52-62,54-64)41-31-15-16-32-41/h35-41H,3-32,34H2,1-2H3
• InChIKey: MBLNWXMDCNMJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({heptacyclopentylpentacyclo[9.5.1.1^1,^1^3.1^3,^9.1^5,^9]octasiloxan-5-yl}oxy)dimethylsilyl]butanenitrile
• IUPAC Traditional name: 4-[({heptacyclopentylpentacyclo[9.5.1.1^1,^1^3.1^3,^9.1^5,^9]octasiloxan-5-yl}oxy)dimethylsilyl]butanenitrile
• Synonyms: (Cyanopropyldimethylsilyloxy)heptacyclopentylpentacyclooctasiloxane; Cyanopropyldimethylsilyloxy-POSS®; PSS-Cyanopropyldimethylsilyloxy-Heptacyclopentyl substituted; (氰基丙基二甲基硅氧基)七环戊基五环八硅氧烷; 氰基丙基二甲基硅氧基-POSS®; PSS-氰基丙基二甲基硅氧基-七环戊基取代

Database IDs

• CAS Number: 352538-80-8
• MDL Number: MFCD04974060
• PubChem SID: 24874616; 162233633
• PubChem CID: 71310246

CALCULATED PROPERTIES

• H Acceptors: 14
• H Donor: 0
• LogD (pH = 5.5): 11.9799
• LogD (pH = 7.4): 11.9799
• Log P: 11.9799
• Molar Refractivity: 204.1133 cm^3
• Polarizability: 103.075836 Å^3
• Polar Surface Area: 143.78 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 290 °C (dec.)(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): C41H75NO13Si9

DETAILS

Sigma Aldrich - 527335

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