Mrv1652306031609002D          

 28 30  0  0  0  0            999 V2000
   -2.2539    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -5.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25  1  1  0  0  0  0
 25 21  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 22  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045276

> <DATABASE_NAME>
chemdb

> <SMILES>
CNC1=CC=C(C=C1)C(O)(C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N3O/c1-25-21-12-6-18(7-13-21)24(28,19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17,25,28H,1-5H3

> <INCHI_KEY>
MAGJOSJRYKEYAZ-UHFFFAOYSA-N

> <FORMULA>
C24H29N3O

> <MOLECULAR_WEIGHT>
375.516

> <EXACT_MASS>
375.231062566

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.429761101990394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methanol

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.327243911666667

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.98266368919004

> <JCHEM_PKA_STRONGEST_BASIC>
5.164086670819773

> <JCHEM_POLAR_SURFACE_AREA>
38.739999999999995

> <JCHEM_REFRACTIVITY>
122.3625

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
4,4'-bis(dimethylamino)-4''-(methylamino)trityl alcohol

> <CAS>
561-41-1

$$$$