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14320-04-8 molecular structure
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9,18,27,36,37,39,40,41-octaaza-38-zincadecacyclo[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: 150221
Molecular Formular: C32H22N8Zn
Molecular Mass: 583.95068
Monoisotopic Mass: 582.12588474
SMILES and InChIs

SMILES:
c1cc2c3n4c(c2cc1)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5cccc3)c3c2cccc3)[Zn]4)c2c1cccc2
Canonical SMILES:
c1ccc2c(c1)c1Nc3[nH]c(c4c3cccc4)Nc3n4[Zn]n1c2Nc1[nH]c(c2c1cccc2)Nc4c1c3cccc1
InChI:
InChI=1S/C32H22N8.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16,33,36-40H;/q-2;+2
InChIKey:
HWGBIYRHUYSAJL-UHFFFAOYSA-N

Cite this record

CBID:150221 http://www.chembase.cn/molecule-150221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9,18,27,36,37,39,40,41-octaaza-38-zincadecacyclo[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
9,18,27,36,37,39,40,41-octaaza-38-zincadecacyclo[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
Phthalocyanine zinc salt
Zinc phthalocyanine
酞菁 锌盐
酞菁锌
CAS Number
14320-04-8
EC Number
238-262-5
MDL Number
MFCD00041955
Beilstein Number
4121852
PubChem SID
24860701
24890310
162244382
PubChem CID
71311454

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71311454 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.665797  H Acceptors
H Donor LogD (pH = 5.5) 6.7276 
LogD (pH = 7.4) 6.7275996  Log P 6.7276 
Molar Refractivity 151.5446 cm3 Polarizability 66.28717 Å3
Polar Surface Area 104.6 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 701 nm expand Show data source
Orbital energy
HOMO 5.17 eV (CV) expand Show data source
LUMO 3.78 eV (CV) expand Show data source
MSDS Link
Download expand Show data source
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
≥90% (Zn) expand Show data source
Grade
technical expand Show data source
Compostion
Dye content, 97% expand Show data source
OPV Device Performance
ITO/ZnPc:P60 (1:1)/Bphen/Ag1• Short-circuit current density (Jsc): 11.7 mA/cm2• Open-circuit voltage (Voc): 0.54 V• Fill Factor (FF): 0.62• Power Conversion Efficiency (PCE): 3.9 % expand Show data source
Empirical Formula (Hill Notation)
C32H16N8Zn expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 341169 external link
Packaging
25 g in poly bottle
5 g in glass bottle
Sigma Aldrich - 96490 external link
Other Notes
Zn-Pc has recently found interest as a photosensitizer suitable for photodynamic therapy1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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