Mrv1652306031606062D          

 32 34  0  0  0  0            999 V2000
    1.7309   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    4.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.0809    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  2  0  0  0  0
 22  8  1  0  0  0  0
 22 19  1  0  0  0  0
 23  9  2  0  0  0  0
 23 10  1  0  0  0  0
 23 20  1  0  0  0  0
 24 11  2  0  0  0  0
 24 12  1  0  0  0  0
 24 21  1  0  0  0  0
 25 13  2  0  0  0  0
 25 14  1  0  0  0  0
 26 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 27 18  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  2  0  0  0  0
 32 29  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042697

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3

> <INCHI_KEY>
ANVREEJNGJMLOV-UHFFFAOYSA-N

> <FORMULA>
C27H33O4P

> <MOLECULAR_WEIGHT>
452.531

> <EXACT_MASS>
452.211646541

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.95106671059833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris[4-(propan-2-yl)phenyl] phosphate

> <ALOGPS_LOGP>
6.49

> <JCHEM_LOGP>
8.822681143333334

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.395144592164053

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
130.004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(4-isopropylphenyl) phosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tris(4-isopropylphenyl) phosphate

> <CAS>
2502-15-0

$$$$