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193404-80-7 molecular structure
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(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 and InChIs

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

Cite this record

CBID:137208 http://www.chembase.cn/molecule-137208.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-{heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxan-1-yl}ethyl)diphenylphosphane
IUPAC Traditional name
(2-{heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]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
CAS Number
193404-80-7
MDL Number
MFCD01321341
PubChem SID
162231473
24871397
PubChem CID
4099875

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
477656 external link Add to cart Please log in.
Data Source Data ID
PubChem 4099875 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 12  H Donor
LogD (pH = 5.5) 14.8911  LogD (pH = 7.4) 14.8911 
Log P 14.8911  Molar Refractivity 235.4861 cm3
Polarizability 113.970345 Å3 Polar Surface Area 110.76 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
260-268 °C(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)
C49H77O12PSi8 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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