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130-20-1 molecular structure
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15,30-dichloro-2,17-diazaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{6,11}.0^{19,28}.0^{21,26}]triaconta-1(30),3,6,8,10,13,15,18,21,23,25,28-dodecaene-5,12,20,27-tetrone

ChemBase ID: 108149
Molecular Formular: C28H12Cl2N2O4
Molecular Mass: 511.31188
Monoisotopic Mass: 510.01741223
SMILES and InChIs

SMILES:
Clc1c2[nH]c3c4c(=O)c5ccccc5c(=O)c4cc(Cl)c3[nH]c2c2c(=O)c3ccccc3c(=O)c2c1
Canonical SMILES:
Clc1cc2c(c3c1[nH]c1c([nH]3)c(Cl)cc3c1c(=O)c1c(c3=O)cccc1)c(=O)c1c(c2=O)cccc1
InChI:
InChI=1S/C28H12Cl2N2O4/c29-17-9-15-19(27(35)13-7-3-1-5-11(13)25(15)33)23-21(17)32-24-20-16(10-18(30)22(24)31-23)26(34)12-6-2-4-8-14(12)28(20)36/h1-10,31-32H
InChIKey:
UGCDBQWJXSAYIL-UHFFFAOYSA-N

Cite this record

CBID:108149 http://www.chembase.cn/molecule-108149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
15,30-dichloro-2,17-diazaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{6,11}.0^{19,28}.0^{21,26}]triaconta-1(30),3,6,8,10,13,15,18,21,23,25,28-dodecaene-5,12,20,27-tetrone
IUPAC Traditional name
C.I. vat blue 6
Synonyms
7,16-DICHLOROINDANTHRONE
CAS Number
130-20-1
PubChem SID
162094288
PubChem CID
8532

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
05206244 external link Add to cart Please log in.
Data Source Data ID
PubChem 8532 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.37522  H Acceptors
H Donor LogD (pH = 5.5) 8.578861 
LogD (pH = 7.4) 8.578861  Log P 8.578861 
Molar Refractivity 136.768 cm3 Polarizability 51.19878 Å3
Polar Surface Area 92.34 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 - 05206244 external link
MP Biomedicals Rare Chemical collection

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