Mrv1572004191603242D          

 32 33  0  0  0  0            999 V2000
    0.7145    1.2375    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
   -1.5395    4.5375    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
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    2.7770    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
   -1.7309    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    4.5375    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    2.0625    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
    2.8579    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    3.7125    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
    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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    3.3000    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
    3.5724    2.0625    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
    2.1434    4.5375    0.0000 C   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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
 19 14  2  0  0  0  0
 19 16  1  0  0  0  0
 20 15  2  0  0  0  0
 20 17  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  1  0  0  0  0
 22 18  1  0  0  0  0
 23 16  2  0  0  0  0
 24 17  2  0  0  0  0
 25 21  2  0  0  0  0
 25 23  1  0  0  0  0
 26 22  2  0  0  0  0
 26 24  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 19  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28  7  1  0  0  0  0
 28 20  1  0  0  0  0
 29  8  1  0  0  0  0
 29  9  1  0  0  0  0
 29 10  1  0  0  0  0
 29 23  1  0  0  0  0
 30 11  1  0  0  0  0
 30 12  1  0  0  0  0
 30 13  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012003

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C1=C(O)C(=CC(=C1)C(C)(C)C)C(C)(C)C)C1=C(O)C(=CC(=C1)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O2/c1-18(21-14-19(27(2,3)4)16-23(25(21)31)29(8,9)10)22-15-20(28(5,6)7)17-24(26(22)32)30(11,12)13/h14-18,31-32H,1-13H3

> <INCHI_KEY>
DXCHWXWXYPEZKM-UHFFFAOYSA-N

> <FORMULA>
C30H46O2

> <MOLECULAR_WEIGHT>
438.696

> <EXACT_MASS>
438.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.21365139701155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-di-tert-butyl-6-[1-(3,5-di-tert-butyl-2-hydroxyphenyl)ethyl]phenol

> <ALOGPS_LOGP>
7.80

> <JCHEM_LOGP>
9.925153378666666

> <ALOGPS_LOGS>
-6.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.94990667823252

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.306530372760184

> <JCHEM_PKA_STRONGEST_BASIC>
-4.785045032596458

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
138.96919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-di-tert-butyl-6-[1-(3,5-di-tert-butyl-2-hydroxyphenyl)ethyl]phenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phenol, 2,2'-ethylidenebis[4,6-bis(1,1-dimethylethyl)-

> <CAS>
35958-30-6

> <SYNONYMS>
2,4-di-tert-butyl-6-[1-(3,5-di-tert-butyl-2-hydroxyphenyl)ethyl]phenol; Tetrabutyl ethylidenebisphenol

> <TYPES>
Tertiary butyl phenols

$$$$