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155773-71-0 molecular structure
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3,6,12,15,21,24,30,33-octabutoxy-9,18,27,36,37,39,40,41-octaaza-38-nickeladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene

ChemBase ID: 150180
Molecular Formular: C64H86N8NiO8
Molecular Mass: 1154.10984
Monoisotopic Mass: 1152.59220465
SMILES and InChIs

SMILES:
CCCCOc1c2c3n4c(c2c(cc1)OCCCC)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5c(ccc3OCCCC)OCCCC)c3c2c(ccc3OCCCC)OCCCC)[Ni]4)c2c1c(ccc2OCCCC)OCCCC
Canonical SMILES:
CCCCOc1ccc(c2c1c1Nc3[nH]c(c4c3c(OCCCC)ccc4OCCCC)Nc3n4[Ni]n1c2Nc1[nH]c(c2c1c(OCCCC)ccc2OCCCC)Nc4c1c3c(OCCCC)ccc1OCCCC)OCCCC
InChI:
InChI=1S/C64H86N8O8.Ni/c1-9-17-33-73-41-25-26-42(74-34-18-10-2)50-49(41)57-65-58(50)70-60-53-45(77-37-21-13-5)29-30-46(78-38-22-14-6)54(53)62(67-60)72-64-56-48(80-40-24-16-8)32-31-47(79-39-23-15-7)55(56)63(68-64)71-61-52-44(76-36-20-12-4)28-27-43(75-35-19-11-3)51(52)59(66-61)69-57;/h25-32,65,68-72H,9-24,33-40H2,1-8H3;/q-2;+2
InChIKey:
JGHRWXPBSMJGCS-UHFFFAOYSA-N

Cite this record

CBID:150180 http://www.chembase.cn/molecule-150180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6,12,15,21,24,30,33-octabutoxy-9,18,27,36,37,39,40,41-octaaza-38-nickeladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene
IUPAC Traditional name
3,6,12,15,21,24,30,33-octabutoxy-9,18,27,36,37,39,40,41-octaaza-38-nickeladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene
Synonyms
1,4,8,11,15,18,22,25-Octabutoxyphthalocyanine nickel(II) salt
Nickel(II) 1,4,8,11,15,18,22,25-octabutoxy-29H,31H-phthalocyanine
1,4,8,11,15,18,22,25-八丁氧基酞菁 镍(II) 盐
1,4,8,11,15,18,22,25-八丁氧基-29H,31H-酞菁镍(II)
CAS Number
155773-71-0
MDL Number
MFCD00192346
PubChem SID
24865603
162244341
PubChem CID
71311449

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
408883 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311449 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.85054  H Acceptors
H Donor LogD (pH = 5.5) 14.3652 
LogD (pH = 7.4) 14.3652  Log P 14.3652 
Molar Refractivity 314.239 cm3 Polarizability 130.46259 Å3
Polar Surface Area 178.44 Å2 Rotatable Bonds 32 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
288-293 °C(lit.) expand Show data source
Absorption Wavelength
λmax 743 nm expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
49-43 expand Show data source
Safety Statements
53-36/37/39-45 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
Compostion
Dye content, 97% expand Show data source
Empirical Formula (Hill Notation)
C64H80N8NiO8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 408883 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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