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33273-14-2 molecular structure
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54-chloro-13,26,39,52,53,55,56,57-octaaza-54-aluminatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,14,16,18,20,22,24,27,29,31,33,35,37,40,42,44,46,48,50-tetracosaene

ChemBase ID: 147561
Molecular Formular: C48H30AlClN8
Molecular Mass: 781.239938
Monoisotopic Mass: 780.20973431
SMILES and InChIs

SMILES:
c1cc2c(cc3c4n5c(c3c2)Nc2[nH]c(Nc3n(c(Nc6[nH]c(N4)c4c6cc6c(c4)cccc6)c4c3cc3c(c4)cccc3)[Al]5Cl)c3c2cc2c(c3)cccc2)cc1
Canonical SMILES:
Cl[Al]1n2c3Nc4[nH]c(Nc5n1c(Nc1[nH]c(Nc2c2c3cc3c(c2)cccc3)c2c1cc1c(c2)cccc1)c1c5cc2c(c1)cccc2)c1c4cc2c(c1)cccc2
InChI:
InChI=1S/C48H30N8.Al.ClH/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41;;/h1-24,49,52-56H;;1H/q-2;+3;/p-1
InChIKey:
ISHXHNDOSOOCTD-UHFFFAOYSA-M

Cite this record

CBID:147561 http://www.chembase.cn/molecule-147561.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
54-chloro-13,26,39,52,53,55,56,57-octaaza-54-aluminatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,14,16,18,20,22,24,27,29,31,33,35,37,40,42,44,46,48,50-tetracosaene
IUPAC Traditional name
54-chloro-13,26,39,52,53,55,56,57-octaaza-54-aluminatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,14,16,18,20,22,24,27,29,31,33,35,37,40,42,44,46,48,50-tetracosaene
Synonyms
Aluminum 2,3-naphthalocyanine chloride
氯化2,3-萘酞菁铝
CAS Number
33273-14-2
MDL Number
MFCD00153905
PubChem SID
24865249
162241749
PubChem CID
71311279

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
404497 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311279 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.000772  H Acceptors
H Donor LogD (pH = 5.5) 11.8709 
LogD (pH = 7.4) 11.8709  Log P 11.8709 
Molar Refractivity 223.4817 cm3 Polarizability 97.87321 Å3
Polar Surface Area 104.6 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 381 nm expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Compostion
Dye content, 80% expand Show data source
Empirical Formula (Hill Notation)
C48H24AlClN8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 404497 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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