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352538-80-8 molecular structure
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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 and InChIs

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

Cite this record

CBID:139385 http://www.chembase.cn/molecule-139385.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[({heptacyclopentylpentacyclo[9.5.1.11,13.13,9.15,9]octasiloxan-5-yl}oxy)dimethylsilyl]butanenitrile
IUPAC Traditional name
4-[({heptacyclopentylpentacyclo[9.5.1.11,13.13,9.15,9]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
CAS Number
352538-80-8
MDL Number
MFCD04974060
PubChem SID
24874616
162233633
PubChem CID
71310246

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
527335 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310246 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 14  H Donor
LogD (pH = 5.5) 11.9799  LogD (pH = 7.4) 11.9799 
Log P 11.9799  Molar Refractivity 204.1133 cm3
Polarizability 103.075836 Å3 Polar Surface Area 143.78 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
290 °C (dec.)(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Empirical Formula (Hill Notation)
C41H75NO13Si9 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 527335 external link
Packaging
5 g in glass bottle
Legal Information
POSS is a registered trademark of Hybrid Plastics, Inc.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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