Home > Compound List > Compound details
25510-41-2 molecular structure
click picture or here to close

38,40-dilithio-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene

ChemBase ID: 144987
Molecular Formular: C32H18Li2N8
Molecular Mass: 528.42092
Monoisotopic Mass: 528.19745172
SMILES and InChIs

SMILES:
[Li]n1/c/2=N\c3[nH]c(/N=c/4\n(/c(=N\c5[nH]c(/N=c\1/c1c2cccc1)c1c5cccc1)/c1c4cccc1)[Li])c1c3cccc1
Canonical SMILES:
[Li]n1/c/2=N\c3[nH]c(c4c3cccc4)/N=c\3/c4c(/c(=N/c5[nH]c(/N=c\1/c1c2cccc1)c1ccccc51)/n3[Li])cccc4
InChI:
InChI=1S/C32H18N8.2Li/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;;/h1-16H,(H2-2,33,34,35,36,37,38,39,40);;/q-2;2*+1
InChIKey:
LIVOFVYCRDSCDC-UHFFFAOYSA-N

Cite this record

CBID:144987 http://www.chembase.cn/molecule-144987.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
38,40-dilithio-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene
IUPAC Traditional name
38,40-dilithio-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene
Synonyms
29H,31H-Phthalocyanine dilithium salt
Dilithium phthalocyanine
29H,31H-酞菁 二锂盐
酞菁二锂
CAS Number
25510-41-2
MDL Number
MFCD00059094
PubChem SID
24862319
162239198
PubChem CID
71311135

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
362549 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311135 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.948331  H Acceptors
H Donor LogD (pH = 5.5) 6.6599092 
LogD (pH = 7.4) 6.659999  Log P 6.66 
Molar Refractivity 153.9874 cm3 Polarizability 65.12703 Å3
Polar Surface Area 93.0 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Absorption Wavelength
λmax 658 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
61-20/21/22-36/37/38 expand Show data source
Safety Statements
53-22-36/37/39-45 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335-H360 expand Show data source
GHS Precautionary statements
P201-P261-P280-P305 + P351 + P338-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
Compostion
Dye content, 70% expand Show data source
Empirical Formula (Hill Notation)
C32H16Li2N8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 362549 external link
Other Notes
Identity and quantity of solvent of crystallization may vary.
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle