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14154-42-8 molecular structure
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38-chloro-9,18,27,36,37,39,40,41-octaaza-38-aluminadecacyclo[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: 145271
Molecular Formular: C32H22AlClN8
Molecular Mass: 581.005218
Monoisotopic Mass: 580.14713405
SMILES and InChIs

SMILES:
c1cc2c3n4c(c2cc1)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5cccc3)c3c2cccc3)[Al]4Cl)c2c1cccc2
Canonical SMILES:
Cl[Al]1n2c3Nc4[nH]c(Nc5n1c(Nc1[nH]c(Nc2c2c3cccc2)c2c1cccc2)c1c5cccc1)c1c4cccc1
InChI:
InChI=1S/C32H22N8.Al.ClH/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;;/h1-16,33,36-40H;;1H/q-2;+3;/p-1
InChIKey:
WLQSNCWIIYJUKH-UHFFFAOYSA-M

Cite this record

CBID:145271 http://www.chembase.cn/molecule-145271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
38-chloro-9,18,27,36,37,39,40,41-octaaza-38-aluminadecacyclo[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
38-chloro-9,18,27,36,37,39,40,41-octaaza-38-aluminadecacyclo[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
Chloro(29H,31H-phthalocyaninato)aluminum
Aluminum phthalocyanine chloride
铝酞菁
酞菁氯化铝
CAS Number
14154-42-8
EC Number
237-998-4
MDL Number
MFCD00049386
PubChem SID
162239479
24862318
PubChem CID
25113526

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
362530 external link Add to cart Please log in.
Data Source Data ID
PubChem 25113526 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.052646  H Acceptors
H Donor LogD (pH = 5.5) 7.8621 
LogD (pH = 7.4) 7.8621  Log P 7.8621 
Molar Refractivity 157.6809 cm3 Polarizability 67.409065 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)
Melting Point
>300 °C(lit.) expand Show data source
Absorption Wavelength
λmax 680 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, ~85% expand Show data source
Empirical Formula (Hill Notation)
C32H16AlClN8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 362530 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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