Mrv1572004251606132D          

 31 31  0  0  0  0            999 V2000
    0.4287   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    1.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    1.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -5.4164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.9875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.7020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.7020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
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 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21 17  1  0  0  0  0
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 23 19  2  0  0  0  0
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 26 23  1  0  0  0  0
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 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009512

> <DATABASE_NAME>
chemdb

> <SMILES>
ClP(Cl)Cl.C1=CC=C(C=C1)C1=CC=CC=C1.CC(C)(C)C1=CC(=C(O)C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O.C12H10.Cl3P/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4(2)3/h7-9,15H,1-6H3;1-10H;

> <INCHI_KEY>
ZFUOUGCLKHYEIY-UHFFFAOYSA-N

> <FORMULA>
C26H32Cl3OP

> <MOLECULAR_WEIGHT>
497.86

> <EXACT_MASS>
496.1256357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
25.29140320602872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1'-biphenyl; 2,4-di-tert-butylphenol; trichlorophosphane

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
4.759793035666668

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.867038275837476

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0082029842180384

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
65.37070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1'-biphenyl; 2,4-di-T-butylphenol; phosphorus trichloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Phosphorous trichloride, reaction products with 1,1'-biphenyl and 2,4-bis(1,1-dimethylethyl)phenol

> <CAS>
119345-01-6

$$$$