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92396-89-9 molecular structure
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38,38-bis[(trihexylsilyl)oxy]-9,18,27,36,37,39,40,41-octaaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene

ChemBase ID: 158573
Molecular Formular: C68H94N8O2Si3
Molecular Mass: 1139.78286
Monoisotopic Mass: 1138.68075388
SMILES and InChIs

SMILES:
CCCCCC[Si](O[Si]1(n2c3=NC4=NC(=Nc5n1c(c1c5cccc1)N=C1N=C(N=c2c2c3cccc2)c2c1cccc2)c1c4cccc1)O[Si](CCCCCC)(CCCCCC)CCCCCC)(CCCCCC)CCCCCC
Canonical SMILES:
CCCCCC[Si](O[Si]1(O[Si](CCCCCC)(CCCCCC)CCCCCC)n2c3N=C4N=C(N=c5n1c(=NC1=NC(=Nc2c2c3cccc2)c2c1cccc2)c1c5cccc1)c1c4cccc1)(CCCCCC)CCCCCC
InChI:
InChI=1S/C68H94N8O2Si3/c1-7-13-19-33-47-79(48-34-20-14-8-2,49-35-21-15-9-3)77-81(78-80(50-36-22-16-10-4,51-37-23-17-11-5)52-38-24-18-12-6)75-65-57-43-29-30-44-58(57)67(75)73-63-55-41-27-28-42-56(55)64(70-63)74-68-60-46-32-31-45-59(60)66(76(68)81)72-62-54-40-26-25-39-53(54)61(69-62)71-65/h25-32,39-46H,7-24,33-38,47-52H2,1-6H3
InChIKey:
DAZFUTVFZFQRIZ-UHFFFAOYSA-N

Cite this record

CBID:158573 http://www.chembase.cn/molecule-158573.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
38,38-bis[(trihexylsilyl)oxy]-9,18,27,36,37,39,40,41-octaaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene
IUPAC Traditional name
38,38-bis[(trihexylsilyl)oxy]-9,18,27,36,37,39,40,41-octaaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene
Synonyms
Silicon(IV) phthalocyanine bis(trihexylsilyloxide)
硅(IV)酞菁二(三己基甲硅烷基氧化物)
CAS Number
92396-89-9
MDL Number
MFCD00209612
PubChem SID
24866799
162252709
PubChem CID
5148142

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
428159 external link Add to cart Please log in.
Data Source Data ID
PubChem 5148142 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 21.344599  LogD (pH = 7.4) 21.3446 
Log P 21.3446  Molar Refractivity 332.6206 cm3
Polarizability 137.93404 Å3 Polar Surface Area 105.66 Å2
Rotatable Bonds 34  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
175-177 °C(lit.) expand Show data source
Absorption Wavelength
λmax 669 nm expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Compostion
Dye content, 98% expand Show data source
Empirical Formula (Hill Notation)
C68H94N8O2Si3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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