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307531-92-6 molecular structure
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heptakis(2-methylpropyl)tricyclo[7.3.3.15,11]heptasiloxane-3,7,14-triol

ChemBase ID: 150783
Molecular Formular: C28H66O12Si7
Molecular Mass: 791.41494
Monoisotopic Mass: 790.29391328
SMILES and InChIs

SMILES:
CC(C)C[Si]1(O[Si]2(O[Si](O[Si]3(O[Si](O[Si](O1)(O[Si](O2)(O3)CC(C)C)CC(C)C)(CC(C)C)O)CC(C)C)(CC(C)C)O)CC(C)C)O
Canonical SMILES:
CC(C[Si]12O[Si]3(CC(C)C)O[Si](O[Si](O2)(CC(C)C)O[Si](O[Si](O1)(CC(C)C)O[Si](O3)(O)CC(C)C)(O)CC(C)C)(O)CC(C)C)C
InChI:
InChI=1S/C28H66O12Si7/c1-22(2)15-41(29)32-44(18-25(7)8)34-42(30,16-23(3)4)36-46(20-27(11)12)37-43(31,17-24(5)6)35-45(33-41,19-26(9)10)39-47(38-44,40-46)21-28(13)14/h22-31H,15-21H2,1-14H3
InChIKey:
APIBTMSFBUJAAC-UHFFFAOYSA-N

Cite this record

CBID:150783 http://www.chembase.cn/molecule-150783.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
heptakis(2-methylpropyl)tricyclo[7.3.3.15,11]heptasiloxane-3,7,14-triol
IUPAC Traditional name
heptakis(2-methylpropyl)tricyclo[7.3.3.15,11]heptasiloxane-3,7,14-triol
Synonyms
Isobutyltrisilanol-POSS®
1,3,5,7,9,11,14-Heptaisobutyltricyclo[7.3.3.15,11]heptasiloxane-endo-3,7,14-triol
1,3,5,7,9,11,14-七异丁基三环[7.3.3.15,11]七硅氧烷-内-3,7,14-三醇
CAS Number
307531-92-6
MDL Number
MFCD02683450
PubChem SID
162244943
24878039
PubChem CID
4381659

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
534463 external link Add to cart Please log in.
Data Source Data ID
PubChem 4381659 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9077506  H Acceptors 12 
H Donor LogD (pH = 5.5) 9.511912 
LogD (pH = 7.4) 9.385965  Log P 9.5136 
Molar Refractivity 154.1987 cm3 Polarizability 78.99691 Å3
Polar Surface Area 143.76 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
139-143 °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
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C28H66O12Si7 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 534463 external link
Packaging
10 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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