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19717-79-4 molecular structure
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38-chloro-9,18,27,36,37,39,40,41-octaaza-38-galladecacyclo[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: 150796
Molecular Formular: C32H22ClGaN8
Molecular Mass: 623.74668
Monoisotopic Mass: 622.09116842
SMILES and InChIs

SMILES:
c1cc2c3n4c(c2cc1)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5cccc3)c3c2cccc3)[Ga]4Cl)c2c1cccc2
Canonical SMILES:
Cl[Ga]1n2c3Nc4[nH]c(Nc5n1c(Nc1[nH]c(Nc2c2c3cccc2)c2c1cccc2)c1c5cccc1)c1c4cccc1
InChI:
InChI=1S/C32H22N8.ClH.Ga/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;1H;/q-2;;+3/p-1
InChIKey:
NWQMKZUZZVEQIJ-UHFFFAOYSA-M

Cite this record

CBID:150796 http://www.chembase.cn/molecule-150796.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
38-chloro-9,18,27,36,37,39,40,41-octaaza-38-galladecacyclo[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
38-chloro-9,18,27,36,37,39,40,41-octaaza-38-galladecacyclo[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 gallium(III) monochloride salt
Gallium(III)-phthalocyanine chloride
酞菁 单氯化镓(III) 盐
氯代酞菁镓
CAS Number
19717-79-4
MDL Number
MFCD00192192
Beilstein Number
8469090
PubChem SID
24865596
162244956
PubChem CID
71311487

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
408808 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311487 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.534352  H Acceptors
H Donor LogD (pH = 5.5) 8.1121 
LogD (pH = 7.4) 8.1121  Log P 8.1121 
Molar Refractivity 157.6809 cm3 Polarizability 68.493866 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 694 nm expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Compostion
Dye content, 97% expand Show data source
Empirical Formula (Hill Notation)
C32H16ClGaN8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 408808 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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