Mrv0541 02241214572D          

 46 54  0  0  0  0            999 V2000
   -0.7124    0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -3.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    2.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    3.3007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    2.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    4.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -4.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -5.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -5.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -5.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -4.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    5.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    5.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    5.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -5.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -5.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    5.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    5.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    3.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    3.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 46  2  0  0  0  0
 24 25  1  0  0  0  0
 24 44  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 43  2  0  0  0  0
 27 29  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  2  0  0  0  0
 28 38  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 39  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 40  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 42  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012478

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(=CC(C)=C1)N1C(=O)C2=CC=C3C4=CC=C5C(=O)N(C6=CC(C)=CC(C)=C6)C(=O)C6=C5C4=C(C=C6)C4=C3C2=C(C=C4)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H26N2O4/c1-19-13-20(2)16-23(15-19)41-37(43)29-9-5-25-27-7-11-31-36-32(40(46)42(39(31)45)24-17-21(3)14-22(4)18-24)12-8-28(34(27)36)26-6-10-30(38(41)44)35(29)33(25)26/h5-18H,1-4H3

> <INCHI_KEY>
FDXVHZCFTCIKDD-UHFFFAOYSA-N

> <FORMULA>
C40H26N2O4

> <MOLECULAR_WEIGHT>
598.6454

> <EXACT_MASS>
598.18925733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
69.06667546668032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,18-bis(3,5-dimethylphenyl)-7,18-diazaheptacyclo[14.6.2.2²,⁵.0³,¹².0⁴,⁹.0¹³,²³.0²⁰,²⁴]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
8.530713268000003

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4572292299982017

> <JCHEM_POLAR_SURFACE_AREA>
74.76

> <JCHEM_REFRACTIVITY>
179.19980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,18-bis(3,5-dimethylphenyl)-7,18-diazaheptacyclo[14.6.2.2²,⁵.0³,¹².0⁴,⁹.0¹³,²³.0²⁰,²⁴]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(3,5-dimethylphenyl)-

> <CAS>
4948-15-6

> <SYNONYMS>
2,9-bis(3,5-dimethylphenyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone; C.I. Pigment Red 149

$$$$