Mrv1572004221603462D          

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M  END
> <DATABASE_ID>
CHEM012246

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(=C(O)C(C)=C1CN1C(=O)N(CC2=C(C)C(O)=C(C=C2C)C(C)(C)C)C(=O)N(CC2=C(C)C(O)=C(C=C2C)C(C)(C)C)C1=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H57N3O6/c1-22-16-31(40(7,8)9)34(46)25(4)28(22)19-43-37(49)44(20-29-23(2)17-32(41(10,11)12)35(47)26(29)5)39(51)45(38(43)50)21-30-24(3)18-33(42(13,14)15)36(48)27(30)6/h16-18,46-48H,19-21H2,1-15H3

> <INCHI_KEY>
XYXJKPCGSGVSBO-UHFFFAOYSA-N

> <FORMULA>
C42H57N3O6

> <MOLECULAR_WEIGHT>
699.933

> <EXACT_MASS>
699.424736567

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
77.34354857734007

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
11.614637047999999

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.77123625112928

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.294114996409617

> <JCHEM_PKA_STRONGEST_BASIC>
-5.472060889229414

> <JCHEM_POLAR_SURFACE_AREA>
121.62

> <JCHEM_REFRACTIVITY>
205.44330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[[4-(1,1-dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]methyl]-

> <CAS>
40601-76-1

> <SYNONYMS>
1,3,5-Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl)-1,3,5-triazinane-2,4,6-trione; 1,3,5-tris[[4-tert-butyl-3-hydroxy-2,6-xylyl]methyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione

$$$$