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19,33-dichlorononacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{21,26}.0^{28,32}]tetratriaconta-1(30),2(34),3,5(33),6,8,10,13,15,17,19,21,23,25,28,31-hexadecaene-12,27-dione
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ChemBase ID:
108904
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Molecular Formular:
C34H14Cl2O2
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Molecular Mass:
525.37976
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Monoisotopic Mass:
524.03708505
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SMILES and InChIs
SMILES:
Clc1c2c3ccccc3C(=O)c3c2c2c(cc3)c3cc(Cl)c4c5ccccc5C(=O)c5c4c3c(cc5)c2c1
Canonical SMILES:
O=C1c2ccccc2c2c3c1ccc1c3c(cc2Cl)c2c3c1cc(Cl)c1c3c(cc2)C(=O)c2c1cccc2
InChI:
InChI=1S/C34H14Cl2O2/c35-25-13-23-18-10-12-22-32-28(18)24(14-26(36)30(32)16-6-2-4-8-20(16)34(22)38)17-9-11-21-31(27(17)23)29(25)15-5-1-3-7-19(15)33(21)37/h1-14H
InChIKey:
KOTVVDDZWMCZBT-UHFFFAOYSA-N
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Cite this record
CBID:108904 http://www.chembase.cn/molecule-108904.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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19,33-dichlorononacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{21,26}.0^{28,32}]tetratriaconta-1(30),2(34),3,5(33),6,8,10,13,15,17,19,21,23,25,28,31-hexadecaene-12,27-dione
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IUPAC Traditional name
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19,33-dichlorononacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{21,26}.0^{28,32}]tetratriaconta-1(30),2(34),3,5(33),6,8,10,13,15,17,19,21,23,25,28,31-hexadecaene-12,27-dione
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Synonyms
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INDANTHRENE BRILLIANT VIOLET
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CAS Number
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EC Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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8.748158
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LogD (pH = 7.4)
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8.748158
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Log P
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8.748158
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Molar Refractivity
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152.0898 cm3
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Polarizability
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65.64562 Å3
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Polar Surface Area
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34.14 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent