Mrv1652306031609122D          

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M  END
> <DATABASE_ID>
CHEM013240

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)C1=NN(C(=O)C1N=NC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(C=C1)N=NC1C(=O)N(N=C1C(=O)OCC)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H28Cl2N8O6/c1-3-51-35(49)31-29(33(47)45(43-31)23-11-7-5-8-12-23)41-39-27-17-15-21(19-25(27)37)22-16-18-28(26(38)20-22)40-42-30-32(36(50)52-4-2)44-46(34(30)48)24-13-9-6-10-14-24/h5-20,29-30H,3-4H2,1-2H3

> <INCHI_KEY>
PLYDMIIYRWUYBP-UHFFFAOYSA-N

> <FORMULA>
C36H28Cl2N8O6

> <MOLECULAR_WEIGHT>
739.57

> <EXACT_MASS>
738.1508861

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
76.52689981190105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 4-[2-(3,3'-dichloro-4'-{2-[3-(ethoxycarbonyl)-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl}-[1,1'-biphenyl]-4-yl)diazen-1-yl]-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
9.508149265333333

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.482795887229065

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.880734228267965

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3633450607219455

> <JCHEM_POLAR_SURFACE_AREA>
167.37999999999994

> <JCHEM_REFRACTIVITY>
193.62220000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-[2-(3,3'-dichloro-4'-{2-[3-(ethoxycarbonyl)-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazen-1-yl}-[1,1'-biphenyl]-4-yl)diazen-1-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1H-Pyrazole-3-carboxylic acid, 4,4'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4,5-dihydro-5-oxo-1-phenyl-, diethyl ester

> <CAS>
6358-87-8

> <SYNONYMS>
diethyl 4,4'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4,5-dihydro-5-oxo-1-phenyl-1H-pyrazole-3-carboxylate]

$$$$