Mrv1572004191602422D          

 31 32  0  0  0  0            999 V2000
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.6020    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
    1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    2.0625    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
    5.4138    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.1270    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
    2.8579   -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
    2.8579    0.8250    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
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
    3.5724    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
    2.1434   -2.8875    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
    3.5724   -2.8875    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
    3.5724    2.0625    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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 13  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  2  0  0  0  0
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 27 21  1  0  0  0  0
 28  7  1  0  0  0  0
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 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009487

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C1=CC(CC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3

> <INCHI_KEY>
MDWVSAYEQPLWMX-UHFFFAOYSA-N

> <FORMULA>
C29H44O2

> <MOLECULAR_WEIGHT>
424.669

> <EXACT_MASS>
424.334130657

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.18425378575074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-di-tert-butyl-4-[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]phenol

> <ALOGPS_LOGP>
7.65

> <JCHEM_LOGP>
9.638134282333334

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.693726825123747

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.086538689516651

> <JCHEM_PKA_STRONGEST_BASIC>
-4.577040028556083

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
134.42059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ionox 220

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,4'-Methylenebis(2,6-di-tert-butylphenol)

> <CAS>
118-82-1

> <SYNONYMS>
2,2',6,6'-tetra-tert-butyl-4,4'-methylenediphenol; 2,6-di-tert-butyl-4-[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]phenol; 4,4'-Methylenebis(2,6-di-t-butylphenol)

$$$$