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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[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene

ChemBase ID: 112020
Molecular Formular: C32H16AlClN8
Molecular Mass: 574.957578
Monoisotopic Mass: 574.10018386
SMILES and InChIs

SMILES:
Cl[Al]1n2c3=NC4=NC(=Nc5c6ccccc6c(N=C6N=C(N=c2c2c3cccc2)c2c6cccc2)n15)c1c4cccc1
Canonical SMILES:
Cl[Al]1n2c3N=C4N=C(N=c5n1c(=NC1=NC(=Nc2c2c3cccc2)c2c1cccc2)c1c5cccc1)c1c4cccc1
InChI:
InChI=1S/C32H16N8.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;;/h1-16H;;1H/q-2;+3;/p-1
InChIKey:
LBGCRGLFTKVXDZ-UHFFFAOYSA-M

Cite this record

CBID:112020 http://www.chembase.cn/molecule-112020.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[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene
IUPAC Traditional name
38-chloro-9,18,27,36,37,39,40,41-octaaza-38-aluminadecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene
Synonyms
PHTHALOCYANINE, CHLORO ALUMINUM
CAS Number
14154-42-8
PubChem SID
162096677
PubChem CID
2734951

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05222222 external link Add to cart Please log in.
Data Source Data ID
PubChem 2734951 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.0972986  LogD (pH = 7.4) 7.0973 
Log P 7.0973  Molar Refractivity 163.0891 cm3
Polarizability 65.655136 Å3 Polar Surface Area 87.2 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05222222 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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