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85214-70-6 molecular structure
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4,13,22,31-tetra-tert-butyl-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-38,38-diol

ChemBase ID: 150747
Molecular Formular: C48H50N8O2Si
Molecular Mass: 799.0485
Monoisotopic Mass: 798.38259941
SMILES and InChIs

SMILES:
CC(C)(C)c1ccc2c(c1)c1=NC3=NC(=Nc4c5ccc(cc5c5n4[Si](n1c2=NC1=NC(=N5)c2c1cc(cc2)C(C)(C)C)(O)O)C(C)(C)C)c1c3ccc(c1)C(C)(C)C
Canonical SMILES:
O[Si]1(O)n2c3N=C4N=C(N=c5n1c(=NC1=NC(=Nc2c2c3ccc(c2)C(C)(C)C)c2c1cc(cc2)C(C)(C)C)c1c5cc(cc1)C(C)(C)C)c1c4cc(cc1)C(C)(C)C
InChI:
InChI=1S/C48H50N8O2Si/c1-45(2,3)25-13-17-29-33(21-25)39-49-37(29)51-43-36-24-28(48(10,11)12)16-20-32(36)42-54-40-34-22-26(46(4,5)6)14-18-30(34)38(50-40)52-44-35-23-27(47(7,8)9)15-19-31(35)41(53-39)55(44)59(57,58)56(42)43/h13-24,57-58H,1-12H3
InChIKey:
YTJFELPKNFDSGI-UHFFFAOYSA-N

Cite this record

CBID:150747 http://www.chembase.cn/molecule-150747.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,13,22,31-tetra-tert-butyl-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-38,38-diol
IUPAC Traditional name
4,13,22,31-tetra-tert-butyl-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-38,38-diol
Synonyms
Silicon 2,9,16,23-tetra-tert-butyl-29H,31H-phthalocyanine dihydroxide
二氢氧化硅 2,9,16,23-四叔丁基-29H,31H-酞菁
CAS Number
85214-70-6
MDL Number
MFCD00799584
PubChem SID
24870290
162244907
PubChem CID
4075329

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
465577 external link Add to cart Please log in.
Data Source Data ID
PubChem 4075329 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.28421  H Acceptors
H Donor LogD (pH = 5.5) 11.627463 
LogD (pH = 7.4) 10.55594  Log P 11.6932 
Molar Refractivity 236.7456 cm3 Polarizability 94.68436 Å3
Polar Surface Area 127.66 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
Absorption Wavelength
λmax 678 nm expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Compostion
Dye content, 80% expand Show data source
Empirical Formula (Hill Notation)
C48H50N8O2Si expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 465577 external link
Packaging
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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