Mrv1652306031609072D          

 58 68  0  0  0  0            999 V2000
   14.8204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9329   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 26 22  1  0  0  0  0
 27  7  2  0  0  0  0
 27  8  1  0  0  0  0
 28  9  2  0  0  0  0
 28 10  1  0  0  0  0
 29 11  2  0  0  0  0
 29 12  1  0  0  0  0
 30 13  2  0  0  0  0
 30 14  1  0  0  0  0
 31 15  2  0  0  0  0
 31 16  1  0  0  0  0
 32 17  2  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  2  0  0  0  0
 35 21  1  0  0  0  0
 35 33  1  0  0  0  0
 36 22  2  0  0  0  0
 36 34  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  2  0  0  0  0
 39 25  1  0  0  0  0
 40 26  2  0  0  0  0
 41 33  2  0  0  0  0
 41 34  1  0  0  0  0
 42 35  2  0  0  0  0
 42 36  1  0  0  0  0
 43 37  2  0  0  0  0
 43 38  1  0  0  0  0
 43 41  1  0  0  0  0
 44 39  2  0  0  0  0
 44 40  1  0  0  0  0
 44 42  1  0  0  0  0
 45 37  1  0  0  0  0
 46 38  1  0  0  0  0
 47 39  1  0  0  0  0
 48 40  1  0  0  0  0
 49 27  1  0  0  0  0
 50 28  1  0  0  0  0
 51 29  1  4  0  0  0
 51 49  2  0  0  0  0
 52 30  1  4  0  0  0
 52 50  2  0  0  0  0
 53 31  1  0  0  0  0
 53 45  1  0  0  0  0
 53 46  1  0  0  0  0
 54 32  1  0  0  0  0
 54 47  1  0  0  0  0
 54 48  1  0  0  0  0
 55 45  2  0  0  0  0
 56 46  2  0  0  0  0
 57 47  2  0  0  0  0
 58 48  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011685

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1N(C2=CC=C(C=C2)N=NC2=CC=CC=C2)C(=O)C2=C3C1=CC=C1C4=CC=C5C(=O)N(C6=CC=C(C=C6)N=NC6=CC=CC=C6)C(=O)C6=C5C4=C(C=C6)C(C=C2)=C31

> <INCHI_IDENTIFIER>
InChI=1S/C48H26N6O4/c55-45-37-23-19-33-35-21-25-39-44-40(48(58)54(47(39)57)32-17-13-30(14-18-32)52-50-28-9-5-2-6-10-28)26-22-36(42(35)44)34-20-24-38(43(37)41(33)34)46(56)53(45)31-15-11-29(12-16-31)51-49-27-7-3-1-4-8-27/h1-26H

> <INCHI_KEY>
PXUJYZVHENREBB-UHFFFAOYSA-N

> <FORMULA>
C48H26N6O4

> <MOLECULAR_WEIGHT>
750.774

> <EXACT_MASS>
750.201553341

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
85.41069490321992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,18-bis[4-(2-phenyldiazen-1-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

> <ALOGPS_LOGP>
7.79

> <JCHEM_LOGP>
11.288815057333334

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.5148568461397931

> <JCHEM_POLAR_SURFACE_AREA>
124.19999999999999

> <JCHEM_REFRACTIVITY>
227.67300000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,18-bis[4-(2-phenyldiazen-1-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]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[4-(phenylazo)phenyl]-

> <CAS>
3049-71-6

> <SYNONYMS>
2,9-bis[4-(phenylazo)phenyl]anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone

$$$$