Mrv1652306031607502D          

 57 60  0  0  0  0            999 V2000
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 28 19  2  0  0  0  0
 28 20  1  0  0  0  0
 28 25  1  0  0  0  0
 29 21  2  0  0  0  0
 29 22  1  0  0  0  0
 29 26  1  0  0  0  0
 30 23  2  0  0  0  0
 30 24  1  0  0  0  0
 30 27  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  2  0  0  0  0
 33 21  1  0  0  0  0
 34 22  2  0  0  0  0
 35 23  1  0  0  0  0
 36 24  2  0  0  0  0
 37 31  2  0  0  0  0
 37 32  1  0  0  0  0
 38 33  2  0  0  0  0
 38 34  1  0  0  0  0
 39 35  2  0  0  0  0
 39 36  1  0  0  0  0
 43  1  1  0  0  0  0
 43  2  1  0  0  0  0
 43  3  1  0  0  0  0
 43 31  1  0  0  0  0
 44  4  1  0  0  0  0
 44  5  1  0  0  0  0
 44  6  1  0  0  0  0
 44 32  1  0  0  0  0
 45  7  1  0  0  0  0
 45  8  1  0  0  0  0
 45  9  1  0  0  0  0
 45 33  1  0  0  0  0
 46 10  1  0  0  0  0
 46 11  1  0  0  0  0
 46 12  1  0  0  0  0
 46 34  1  0  0  0  0
 47 13  1  0  0  0  0
 47 14  1  0  0  0  0
 47 15  1  0  0  0  0
 47 35  1  0  0  0  0
 48 16  1  0  0  0  0
 48 17  1  0  0  0  0
 48 18  1  0  0  0  0
 48 36  1  0  0  0  0
 49 25  1  0  0  0  0
 49 40  1  0  0  0  0
 49 41  1  0  0  0  0
 50 26  1  0  0  0  0
 50 40  1  0  0  0  0
 50 42  1  0  0  0  0
 51 27  1  0  0  0  0
 51 41  1  0  0  0  0
 51 42  1  0  0  0  0
 52 37  1  0  0  0  0
 53 38  1  0  0  0  0
 54 39  1  0  0  0  0
 55 40  2  0  0  0  0
 56 41  2  0  0  0  0
 57 42  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011495

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C1=CC(CN2C(=O)N(CC3=CC(=C(O)C(=C3)C(C)(C)C)C(C)(C)C)C(=O)N(CC3=CC(=C(O)C(=C3)C(C)(C)C)C(C)(C)C)C2=O)=CC(=C1O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H69N3O6/c1-43(2,3)31-19-28(20-32(37(31)52)44(4,5)6)25-49-40(55)50(26-29-21-33(45(7,8)9)38(53)34(22-29)46(10,11)12)42(57)51(41(49)56)27-30-23-35(47(13,14)15)39(54)36(24-30)48(16,17)18/h19-24,52-54H,25-27H2,1-18H3

> <INCHI_KEY>
VNQNXQYZMPJLQX-UHFFFAOYSA-N

> <FORMULA>
C48H69N3O6

> <MOLECULAR_WEIGHT>
784.095

> <EXACT_MASS>
783.518636954

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
88.43213676658834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.02

> <JCHEM_LOGP>
13.169277524

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.738838946047366

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.261717691327704

> <JCHEM_PKA_STRONGEST_BASIC>
-5.082388300097176

> <JCHEM_POLAR_SURFACE_AREA>
121.62

> <JCHEM_REFRACTIVITY>
231.19380000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris[(3,5-di-tert-butyl-4-hydroxyphenyl)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[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-

> <CAS>
27676-62-6

> <SYNONYMS>
1,3,5-tris(3,5-di-tert-butyl-4-hydroxybenzyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione

$$$$