1-[(4-chlorophenyl)methyl]-3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane

• ChemBase ID: 142421
• Molecular Formular: C42H69ClO12Si8
• Molecular Mass: 1026.12706
• Monoisotopic Mass: 1024.26316758
• SMILES: c1cc(ccc1C[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)Cl
• Canonical SMILES: Clc1ccc(cc1)C[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/C42H69ClO12Si8/c43-35-31-29-34(30-32-35)33-56-44-57(36-15-1-2-16-36)47-60(39-21-7-8-22-39)49-58(45-56,37-17-3-4-18-37)51-62(41-25-11-12-26-41)52-59(46-56,38-19-5-6-20-38)50-61(48-57,40-23-9-10-24-40)54-63(53-60,55-62)42-27-13-14-28-42/h29-32,36-42H,1-28,33H2
• InChIKey: KDAMIASBEBBZQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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-(4-Chlorobenzyl)-3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane; PSS-(4-(Chloromethyl)phenyl)-Heptacyclopentyl substituted; 1-(4-氯苄基)-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; PSS-(4-(氯甲基)苯基)-七环戊基取代

Database IDs

• CAS Number: 307496-35-1
• MDL Number: MFCD02093740
• PubChem SID: 162236651
• PubChem CID: 4641689

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 13.8682
• LogD (pH = 7.4): 13.8682
• Log P: 13.8682
• Molar Refractivity: 204.9716 cm^3
• Polarizability: 101.79534 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 280 °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

• Purity: 95%
• Empirical Formula (Hill Notation): C42H69ClO12Si8

DETAILS

Sigma Aldrich - 655309

Packaging
5 g in glass bottle