Mrv1652306031607102D          

 48 50  0  0  0  0            999 V2000
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    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
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    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
    7.1447    5.7750    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
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    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
    7.8592    6.1875    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
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 26 19  1  0  0  0  0
 26 23  2  0  0  0  0
 27 20  1  0  0  0  0
 27 24  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  2  0  0  0  0
 31 25  1  0  0  0  0
 32 21  1  0  0  0  0
 32 28  2  0  0  0  0
 33 22  1  0  0  0  0
 33 29  2  0  0  0  0
 34 30  1  0  0  0  0
 35 34  2  0  0  0  0
 36 31  2  0  0  0  0
 36 35  1  0  0  0  0
 37  1  1  0  0  0  0
 37  2  1  0  0  0  0
 37  3  1  0  0  0  0
 37 26  1  0  0  0  0
 38  4  1  0  0  0  0
 38  5  1  0  0  0  0
 38  6  1  0  0  0  0
 38 27  1  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39  9  1  0  0  0  0
 39 28  1  0  0  0  0
 40 10  1  0  0  0  0
 40 11  1  0  0  0  0
 40 12  1  0  0  0  0
 40 29  1  0  0  0  0
 41 13  1  0  0  0  0
 41 14  1  0  0  0  0
 41 15  1  0  0  0  0
 41 30  1  0  0  0  0
 42 16  1  0  0  0  0
 42 17  1  0  0  0  0
 42 18  1  0  0  0  0
 42 31  1  0  0  0  0
 43 34  1  0  0  0  0
 44 35  1  0  0  0  0
 45 32  1  0  0  0  0
 46 33  1  0  0  0  0
 47 36  1  0  0  0  0
 48 45  1  0  0  0  0
 48 46  1  0  0  0  0
 48 47  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043688

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C1=CC(=C(OP(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC2=C(C=C(C(O)=C2O)C(C)(C)C)C(C)(C)C)C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H63O5P/c1-37(2,3)26-19-21-32(28(23-26)39(7,8)9)45-48(46-33-22-20-27(38(4,5)6)24-29(33)40(10,11)12)47-36-31(42(16,17)18)25-30(41(13,14)15)34(43)35(36)44/h19-25,43-44H,1-18H3

> <INCHI_KEY>
CLUQOPMYRMPTGV-UHFFFAOYSA-N

> <FORMULA>
C42H63O5P

> <MOLECULAR_WEIGHT>
678.935

> <EXACT_MASS>
678.441312127

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.60485882875628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-di-tert-butyl-2,3-dihydroxyphenyl bis(2,4-di-tert-butylphenyl) phosphite

> <ALOGPS_LOGP>
9.66

> <JCHEM_LOGP>
15.145399999999999

> <ALOGPS_LOGS>
-7.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.275762563272995

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.703193457001625

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3071899851280007

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
203.26670000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-di-tert-butyl-2,3-dihydroxyphenyl bis(2,4-di-tert-butylphenyl) phosphite

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phosphate flame retardan

$$$$