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119457-81-7 molecular structure
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6,7,15,16,24,25,33,34-octakis(octyloxy)-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene

ChemBase ID: 147848
Molecular Formular: C96H150N8O8
Molecular Mass: 1544.267
Monoisotopic Mass: 1543.1576638
SMILES and InChIs

SMILES:
CCCCCCCCOc1c(cc2c3Nc4[nH]c(Nc5[nH]c(/N=c/6\[nH]/c(=N\c(c2c1)[nH]3)/c1c6cc(c(c1)OCCCCCCCC)OCCCCCCCC)c1c5cc(c(c1)OCCCCCCCC)OCCCCCCCC)c1c4cc(c(c1)OCCCCCCCC)OCCCCCCCC)OCCCCCCCC
Canonical SMILES:
CCCCCCCCOc1cc2c3[nH]c(c2cc1OCCCCCCCC)Nc1[nH]c(c2c1cc(OCCCCCCCC)c(c2)OCCCCCCCC)/N=c/1\[nH]/c(=N\c2[nH]c(N3)c3cc(OCCCCCCCC)c(cc23)OCCCCCCCC)/c2cc(OCCCCCCCC)c(cc12)OCCCCCCCC
InChI:
InChI=1S/C96H150N8O8/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/h65-72,97-99,101-102H,9-64H2,1-8H3,(H,100,103,104)
InChIKey:
AZKRDZROXTYGMY-UHFFFAOYSA-N

Cite this record

CBID:147848 http://www.chembase.cn/molecule-147848.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,7,15,16,24,25,33,34-octakis(octyloxy)-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene
IUPAC Traditional name
6,7,15,16,24,25,33,34-octakis(octyloxy)-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene
Synonyms
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
CAS Number
119457-81-7
MDL Number
MFCD00674069
PubChem SID
24869951
162242030
PubChem CID
71311310

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
462209 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311310 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.7913386  H Acceptors 13 
H Donor LogD (pH = 5.5) 26.58789 
LogD (pH = 7.4) 28.120697  Log P 29.87936 
Molar Refractivity 466.7936 cm3 Polarizability 185.19016 Å3
Polar Surface Area 182.02 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 701 nm expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Empirical Formula (Hill Notation)
C96H146N8O8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 462209 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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