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119495-09-9 molecular structure
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4,5,13,14,22,23,31,32-octakis(octyloxy)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[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: 146904
Molecular Formular: C96H150CuN8O8
Molecular Mass: 1607.813
Monoisotopic Mass: 1606.0872613
SMILES and InChIs

SMILES:
CCCCCCCCOc1c(cc2c3n4c(c2c1)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5cc(c(c3)OCCCCCCCC)OCCCCCCCC)c3c2cc(c(c3)OCCCCCCCC)OCCCCCCCC)[Cu]4)c2c1cc(c(c2)OCCCCCCCC)OCCCCCCCC)OCCCCCCCC
Canonical SMILES:
CCCCCCCCOc1cc2c(cc1OCCCCCCCC)c1n3c2Nc2[nH]c(c4c2cc(OCCCCCCCC)c(c4)OCCCCCCCC)Nc2n([Cu]3)c(Nc3[nH]c(N1)c1cc(OCCCCCCCC)c(cc31)OCCCCCCCC)c1c2cc(c(c1)OCCCCCCCC)OCCCCCCCC
InChI:
InChI=1S/C96H150N8O8.Cu/c1-9-17-25-33-41-49-57-105-81-65-73-74(66-82(81)106-58-50-42-34-26-18-10-2)90-97-89(73)101-91-75-67-83(107-59-51-43-35-27-19-11-3)84(108-60-52-44-36-28-20-12-4)68-76(75)93(98-91)103-95-79-71-87(111-63-55-47-39-31-23-15-7)88(112-64-56-48-40-32-24-16-8)72-80(79)96(100-95)104-94-78-70-86(110-62-54-46-38-30-22-14-6)85(69-77(78)92(99-94)102-90)109-61-53-45-37-29-21-13-5;/h65-72,97,100-104H,9-64H2,1-8H3;/q-2;+2
InChIKey:
SZLALWGZRRNFKS-UHFFFAOYSA-N

Cite this record

CBID:146904 http://www.chembase.cn/molecule-146904.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5,13,14,22,23,31,32-octakis(octyloxy)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[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
4,5,13,14,22,23,31,32-octakis(octyloxy)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[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
Copper(II) 2,3,9,10,16,17,23,24-octakis(octyloxy)-29H,31H-phthalocyanine
2,3,9,10,16,17,23,24-八(辛氧基)-29H,31H-酞菁铜
CAS Number
119495-09-9
MDL Number
MFCD00274340
PubChem SID
24869589
162241096
PubChem CID
71311245

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
459712 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311245 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.137399  H Acceptors
H Donor LogD (pH = 5.5) 27.3468 
LogD (pH = 7.4) 27.3468  Log P 27.3468 
Molar Refractivity 461.471 cm3 Polarizability 189.49933 Å3
Polar Surface Area 178.44 Å2 Rotatable Bonds 64 
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 677 nm expand Show data source
MSDS Link
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
Compostion
Dye content, 95% expand Show data source
Empirical Formula (Hill Notation)
C96H144CuN8O8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 459712 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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