Mrv1652306031608362D          

 30 31  0  0  0  0            999 V2000
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   -2.2539    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    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
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    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
   -2.4454    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013264

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O2/c1-25(2,3)17-13-19(23(29)21(15-17)27(7,8)9)20-14-18(26(4,5)6)16-22(24(20)30)28(10,11)12/h13-16,29-30H,1-12H3

> <INCHI_KEY>
GDGDLBOVIAWEAD-UHFFFAOYSA-N

> <FORMULA>
C28H42O2

> <MOLECULAR_WEIGHT>
410.642

> <EXACT_MASS>
410.318480592

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.088052266600286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3',5,5'-tetra-tert-butyl-[1,1'-biphenyl]-2,2'-diol

> <ALOGPS_LOGP>
7.52

> <JCHEM_LOGP>
9.193565617333334

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.92912394645376

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.072832188239236

> <JCHEM_PKA_STRONGEST_BASIC>
-5.130985185776983

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
129.81959999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3',5,5'-tetra-tert-butyl-[1,1'-biphenyl]-2,2'-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
[1,1'-Biphenyl]-2,2'-diol, 3,3',5,5'-tetrakis(1,1-dimethylethyl)-

> <CAS>
6390-69-8

> <SYNONYMS>
3,3',5,5'-tetra-tert-butylbiphenyl-2,2'-diol

$$$$