Mrv1652306031609032D          

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M  END
> <DATABASE_ID>
CHEM009923

> <DATABASE_NAME>
chemdb

> <SMILES>
OS(=O)(=O)C1=CC=CC=C1N=C1C=CC(C=C1)=C(C1=CC=C(NC2=CC=CC=C2)C=C1)C1=CC=C(NC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H29N3O3S/c41-44(42,43)36-14-8-7-13-35(36)40-34-25-19-29(20-26-34)37(27-15-21-32(22-16-27)38-30-9-3-1-4-10-30)28-17-23-33(24-18-28)39-31-11-5-2-6-12-31/h1-26,38-39H,(H,41,42,43)

> <INCHI_KEY>
DVPLSZDCYOJSOG-UHFFFAOYSA-N

> <FORMULA>
C37H29N3O3S

> <MOLECULAR_WEIGHT>
595.72

> <EXACT_MASS>
595.19296298

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
66.20546076737847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-{bis[4-(phenylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)amino]benzene-1-sulfonic acid

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
8.82223096810872

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.965983827120228

> <JCHEM_PKA_STRONGEST_BASIC>
7.259666651068824

> <JCHEM_POLAR_SURFACE_AREA>
90.78999999999999

> <JCHEM_REFRACTIVITY>
190.42180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-{bis[4-(phenylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)amino]benzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
C.I. Pigment Blue 61

> <CAS>
1324-76-1

> <SYNONYMS>
[[4-[[4-(anilino)phenyl][4-(phenylimino)-2,5-cyclohexadien-1-ylidene]methyl]phenyl]amino]benzenesulphonic acid

$$$$