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207569-15-1 molecular structure
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4,13,22,31-tetraphenoxy-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: 137907
Molecular Formular: C56H38N8NiO4
Molecular Mass: 945.64552
Monoisotopic Mass: 944.23694464
SMILES and InChIs

SMILES:
c1ccc(cc1)Oc1ccc2c(c1)c1Nc3[nH]c(Nc4c5ccc(cc5c5n4[Ni]n1c2Nc1[nH]c(N5)c2c1cc(cc2)Oc1ccccc1)Oc1ccccc1)c1c3ccc(c1)Oc1ccccc1
Canonical SMILES:
c1ccc(cc1)Oc1ccc2c(c1)c1Nc3[nH]c(c4c3ccc(c4)Oc3ccccc3)Nc3n4[Ni]n1c2Nc1[nH]c(c2c1cc(cc2)Oc1ccccc1)Nc4c1c3ccc(c1)Oc1ccccc1
InChI:
InChI=1S/C56H38N8O4.Ni/c1-5-13-33(14-6-1)65-37-21-25-41-45(29-37)53-57-49(41)62-54-47-31-39(67-35-17-9-3-10-18-35)23-27-43(47)51(59-54)64-56-48-32-40(68-36-19-11-4-12-20-36)24-28-44(48)52(60-56)63-55-46-30-38(66-34-15-7-2-8-16-34)22-26-42(46)50(58-55)61-53;/h1-32,57,60-64H;/q-2;+2
InChIKey:
UIFCCZNNQDMKQL-UHFFFAOYSA-N

Cite this record

CBID:137907 http://www.chembase.cn/molecule-137907.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,13,22,31-tetraphenoxy-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
4,13,22,31-tetraphenoxy-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
Nickel(II) 2,9,16,23-tetraphenoxy-29H,31H-phthalocyanine
2,9,16,23-四苯氧基-29H,31H-酞菁镍
CAS Number
207569-15-1
MDL Number
MFCD00192349
PubChem SID
162232168
PubChem CID
71310087

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
414379 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310087 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.123713  H Acceptors
H Donor LogD (pH = 5.5) 12.4436 
LogD (pH = 7.4) 12.4436  Log P 12.4436 
Molar Refractivity 256.5078 cm3 Polarizability 107.479416 Å3
Polar Surface Area 141.52 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 678 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
45-42/43 expand Show data source
Safety Statements
53-22-36/37/39-45 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H317-H334-H350 expand Show data source
GHS Precautionary statements
P201-P261-P280-P308 + P313 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, 97% expand Show data source
Empirical Formula (Hill Notation)
C56H32N8NiO4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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