Mrv1652306031609152D          

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M  END
> <DATABASE_ID>
CHEM010427

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=NN(C(=O)C1N=NC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(C=C1)N=NC1C(C)=NN(C1=O)C1=CC=C(C)C=C1)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H28Cl2N8O2/c1-19-5-11-25(12-6-19)43-33(45)31(21(3)41-43)39-37-29-15-9-23(17-27(29)35)24-10-16-30(28(36)18-24)38-40-32-22(4)42-44(34(32)46)26-13-7-20(2)8-14-26/h5-18,31-32H,1-4H3

> <INCHI_KEY>
UIBAAMBCJDNDSQ-UHFFFAOYSA-N

> <FORMULA>
C34H28Cl2N8O2

> <MOLECULAR_WEIGHT>
651.55

> <EXACT_MASS>
650.1712276

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
70.82518783378612

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2-(3,3'-dichloro-4'-{2-[3-methyl-1-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl}-[1,1'-biphenyl]-4-yl)diazen-1-yl]-3-methyl-1-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-one

> <ALOGPS_LOGP>
7.35

> <JCHEM_LOGP>
9.143733066000003

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.836375382223956

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.234313723897007

> <JCHEM_PKA_STRONGEST_BASIC>
-0.968613191546951

> <JCHEM_POLAR_SURFACE_AREA>
114.77999999999997

> <JCHEM_REFRACTIVITY>
181.0794

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(3,3'-dichloro-4'-{2-[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]diazen-1-yl}-[1,1'-biphenyl]-4-yl)diazen-1-yl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
3H-Pyrazol-3-one, 4,4'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[2,4-dihydro-5-methyl-2-(4-methylphenyl)-

> <CAS>
15793-73-4

> <SYNONYMS>
4,4'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[2,4-dihydro-5-methyl-2-(p-tolyl)-3H-pyrazol-3-one]

$$$$