Mrv1652306031608002D          

 37 40  0  0  0  0            999 V2000
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    5.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    4.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    6.2343    4.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924    3.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  2  0  0  0  0
 23 22  2  0  0  0  0
 25 14  1  0  0  0  0
 26 24  1  0  0  0  0
 27  1  1  0  0  0  0
 27 22  1  0  0  0  0
 27 24  2  0  0  0  0
 28  2  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  2  0  0  0  0
 29 17  1  0  0  0  0
 30 18  2  0  0  0  0
 30 19  1  0  0  0  0
 31 20  2  0  0  0  0
 31 21  1  0  0  0  0
 32 23  1  0  0  0  0
 32 28  2  0  0  0  0
 33  3  1  0  0  0  0
 33  4  1  0  0  0  0
 33 25  1  0  0  0  0
 33 32  1  0  0  0  0
 34 26  1  0  0  0  0
 34 29  1  0  0  0  0
 34 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
M  CHG  1  34   1
M  END
> <DATABASE_ID>
CHEM044291

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)=C(/C)\C(\[H])=C(/[H])C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H38P/c1-27(22-23-32-28(2)15-14-25-33(32,3)4)24-26-34(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31/h5-13,16-24H,14-15,25-26H2,1-4H3/q+1/b23-22+,27-24-

> <INCHI_KEY>
UJUZVVSRNMBGRO-LVLPOLCMSA-N

> <FORMULA>
C33H38P

> <MOLECULAR_WEIGHT>
465.64

> <EXACT_MASS>
465.270564642

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
55.32908393274657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-2,4-dien-1-yl]triphenylphosphanium

> <ALOGPS_LOGP>
8.32

> <JCHEM_LOGP>
8.542668575333332

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
151.96410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-2,4-dien-1-yl]triphenylphosphanium

> <JCHEM_VEBER_RULE>
1

> <NAME>
[3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4-pentadienyl]triphenylphosphonium

> <CAS>
751-83-7

$$$$