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116453-73-7 molecular structure
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5,8,14,17,23,26,32,35-octabutoxy-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: 150243
Molecular Formular: C64H86N8O8
Molecular Mass: 1095.41644
Monoisotopic Mass: 1094.65686175
SMILES and InChIs

SMILES:
CCCCOc1c2c3Nc4[nH]c(Nc5[nH]c(/N=c/6\[nH]/c(=N\c(c2c(cc1)OCCCC)[nH]3)/c1c6c(ccc1OCCCC)OCCCC)c1c5c(ccc1OCCCC)OCCCC)c1c4c(ccc1OCCCC)OCCCC
Canonical SMILES:
CCCCOc1ccc(c2c1c1[nH]c2Nc2[nH]c(c3c2c(OCCCC)ccc3OCCCC)/N=c/2\[nH]/c(=N\c3[nH]c(N1)c1c(OCCCC)ccc(c31)OCCCC)/c1c(OCCCC)ccc(c21)OCCCC)OCCCC
InChI:
InChI=1S/C64H86N8O8/c1-9-17-33-73-41-25-26-42(74-34-18-10-2)50-49(41)57-65-58(50)70-60-53-45(77-37-21-13-5)29-30-46(78-38-22-14-6)54(53)62(67-60)72-64-56-48(80-40-24-16-8)32-31-47(79-39-23-15-7)55(56)63(68-64)71-61-52-44(76-36-20-12-4)28-27-43(75-35-19-11-3)51(52)59(66-61)69-57/h25-32,65-67,69-70H,9-24,33-40H2,1-8H3,(H,68,71,72)
InChIKey:
YXEYDJNTAQEGBA-UHFFFAOYSA-N

Cite this record

CBID:150243 http://www.chembase.cn/molecule-150243.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,8,14,17,23,26,32,35-octabutoxy-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
5,8,14,17,23,26,32,35-octabutoxy-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
1,4,8,11,15,18,22,25-Octabutoxy-29H,31H-phthalocyanine
1,4,8,11,15,18,22,25-八丁氧基-29H,31H-酞菁
CAS Number
116453-73-7
MDL Number
MFCD00134589
Beilstein Number
4289491
PubChem SID
162244404
24863639
PubChem CID
71311457

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
383805 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311457 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.520036  H Acceptors 13 
H Donor LogD (pH = 5.5) 13.642025 
LogD (pH = 7.4) 15.288077  Log P 15.653163 
Molar Refractivity 319.5616 cm3 Polarizability 126.16339 Å3
Polar Surface Area 182.02 Å2 Rotatable Bonds 32 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
221 °C (dec.)(lit.) expand Show data source
Absorption Wavelength
λmax 762 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)
C64H82N8O8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 383805 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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