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155773-70-9 molecular structure
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3,10,16,23,29,36,42,49-octabutoxy-13,26,39,52,53,55,56,57-octaaza-54-nickelatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,14,16,18,20,22,24,27,29,31,33,35,37,40,42,44,46,48,50-tetracosaene

ChemBase ID: 150596
Molecular Formular: C80H94N8NiO8
Molecular Mass: 1354.34456
Monoisotopic Mass: 1352.65480491
SMILES and InChIs

SMILES:
CCCCOc1c2c3n4c(c2c(c2c1cccc2)OCCCC)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5c(c5c(c3OCCCC)cccc5)OCCCC)c3c2c(c2c(c3OCCCC)cccc2)OCCCC)[Ni]4)c2c1c(c1c(c2OCCCC)cccc1)OCCCC
Canonical SMILES:
CCCCOc1c2c(c(c3c1cccc3)OCCCC)c1n3c2Nc2[nH]c(c4c2c(OCCCC)c2c(c4OCCCC)cccc2)Nc2n([Ni]3)c(Nc3[nH]c(N1)c1c3c(OCCCC)c3c(c1OCCCC)cccc3)c1c2c(OCCCC)c2c(c1OCCCC)cccc2
InChI:
InChI=1S/C80H94N8O8.Ni/c1-9-17-41-89-65-49-33-25-26-34-50(49)66(90-42-18-10-2)58-57(65)73-81-74(58)86-76-61-62(70(94-46-22-14-6)54-38-30-29-37-53(54)69(61)93-45-21-13-5)78(83-76)88-80-64-63(71(95-47-23-15-7)55-39-31-32-40-56(55)72(64)96-48-24-16-8)79(84-80)87-77-60-59(75(82-77)85-73)67(91-43-19-11-3)51-35-27-28-36-52(51)68(60)92-44-20-12-4;/h25-40,81,84-88H,9-24,41-48H2,1-8H3;/q-2;+2
InChIKey:
ZOSRPXNEPGFHKS-UHFFFAOYSA-N

Cite this record

CBID:150596 http://www.chembase.cn/molecule-150596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,10,16,23,29,36,42,49-octabutoxy-13,26,39,52,53,55,56,57-octaaza-54-nickelatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,14,16,18,20,22,24,27,29,31,33,35,37,40,42,44,46,48,50-tetracosaene
IUPAC Traditional name
3,10,16,23,29,36,42,49-octabutoxy-13,26,39,52,53,55,56,57-octaaza-54-nickelatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,14,16,18,20,22,24,27,29,31,33,35,37,40,42,44,46,48,50-tetracosaene
Synonyms
5,9,14,18,23,27,32,36-Octabutoxy-2,3-naphthalocyanine nickel(II) salt
Nickel(II) 5,9,14,18,23,27,32,36-octabutoxy-2,3-naphthalocyanine
5,9,14,18,23,27,32,36-八丁氧基-2,3-萘酞菁 镍(II) 盐
5,9,14,18,23,27,32,36-八丁氧基-2,3-萘酞菁镍(II)
CAS Number
155773-70-9
MDL Number
MFCD00192345
PubChem SID
162244757
24866246
PubChem CID
71311476

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
418854 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311476 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.664852  H Acceptors
H Donor LogD (pH = 5.5) 18.374 
LogD (pH = 7.4) 18.374  Log P 18.374 
Molar Refractivity 380.0398 cm3 Polarizability 160.713 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
>300 °C(lit.) expand Show data source
Absorption Wavelength
λmax 848 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
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H334 expand Show data source
GHS Precautionary statements
P261-P342 + P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Compostion
Dye content, 98% expand Show data source
Empirical Formula (Hill Notation)
C80H88N8NiO8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 418854 external link
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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