Mrv1652306031609122D          

 37 41  0  0  0  0            999 V2000
    3.5724   -3.7125    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
    6.5704    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    3.5724    4.5375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 23 22  1  0  0  0  0
 24 14  2  0  0  0  0
 24 15  1  0  0  0  0
 25 16  2  0  0  0  0
 25 17  1  0  0  0  0
 26 10  2  0  0  0  0
 26 11  1  0  0  0  0
 27 18  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  2  0  0  0  0
 28 21  1  0  0  0  0
 29 12  2  0  0  0  0
 30 13  2  0  0  0  0
 30 29  1  0  0  0  0
 31 22  2  0  0  0  0
 31 29  1  0  0  0  0
 32 23  2  0  0  0  0
 32 30  1  0  0  0  0
 33 24  1  0  0  0  0
 33 25  1  0  0  0  0
 33 31  1  0  0  0  0
 34 26  1  0  0  0  0
 34 32  1  0  0  0  0
 35  1  1  0  0  0  0
 35  2  1  0  0  0  0
 35 27  1  0  0  0  0
 36  3  1  0  0  0  0
 36  4  1  0  0  0  0
 36 28  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045393

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)C1=CC=C(C=C1)C(O)(C1=CC=C(C=C1)N(C)C)C1=CC=C(NC2=CC=CC=C2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C33H33N3O/c1-35(2)27-18-14-24(15-19-27)33(37,25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26/h5-23,34,37H,1-4H3

> <INCHI_KEY>
WNDULEJVCPEASN-UHFFFAOYSA-N

> <FORMULA>
C33H33N3O

> <MOLECULAR_WEIGHT>
487.647

> <EXACT_MASS>
487.262362695

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
57.45539314383573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis[4-(dimethylamino)phenyl][4-(phenylamino)naphthalen-1-yl]methanol

> <ALOGPS_LOGP>
6.86

> <JCHEM_LOGP>
7.283868316333333

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.669932936266658

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.011505089960377

> <JCHEM_PKA_STRONGEST_BASIC>
5.027400793858722

> <JCHEM_POLAR_SURFACE_AREA>
38.739999999999995

> <JCHEM_REFRACTIVITY>
157.10510000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis[4-(dimethylamino)phenyl][4-(phenylamino)naphthalen-1-yl]methanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
α,α-bis[4-(dimethylamino)phenyl]-4-(phenylamino)naphthalene-1-methanol

> <CAS>
6786-83-0

$$$$