Mrv1533004261506312D          

 49 54  0  0  0  0            999 V2000
   -6.3587    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    3.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0107    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817    2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606   -1.4516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737   -2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737   -2.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882   -3.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0027   -2.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0027   -2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882   -1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167   -0.7842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 12 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  2  0  0  0  0
 40 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009082

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)CC(C)(C)C1=CC(CC2=C(O)C(=CC(=C2)C(C)(C)CC(C)(C)C)N2N=C3C=CC=CC3=N2)=C(O)C(=C1)N1N=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3

> <INCHI_KEY>
FQUNFJULCYSSOP-UHFFFAOYSA-N

> <FORMULA>
C41H50N6O2

> <MOLECULAR_WEIGHT>
658.891

> <EXACT_MASS>
658.399524874

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
76.35274764676487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2H-1,2,3-benzotriazol-2-yl)-6-{[3-(2H-1,2,3-benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl}-4-(2,4,4-trimethylpentan-2-yl)phenol

> <ALOGPS_LOGP>
8.65

> <JCHEM_LOGP>
11.839100000000002

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.444409724808867

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8011750397797694

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0822201000794367

> <JCHEM_POLAR_SURFACE_AREA>
101.88

> <JCHEM_REFRACTIVITY>
220.17180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bisoctrizole

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phenol, 2,2'-methylenebis(6-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)-

> <CAS>
103597-45-1

> <SYNONYMS>
2,2`-Methylenebis[6-(benzotriazol-2-yl)-4-ter-octylphenol]; Bisoctrizole

$$$$