
C31H27ClD3F6N7O2
3033638-69-3 Copyright (C) 2025 ACS
 53 60  0  0  1  0  0  0  0  0999 V2000
    9.0232    4.6042    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4229    9.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7325    9.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    8.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314    1.7462    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678    3.8501    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715    4.4137    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0363    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6180    6.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1575    6.6505    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8078    5.3878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743    7.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402    9.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6874    6.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471    6.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926   10.2723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    9.9360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6904    5.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0259    7.6071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471    5.3759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8321   10.1217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9514   11.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0663    9.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    8.8025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9184   11.5193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8380   12.9914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6188   12.5939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   13.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114   14.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7026    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7026    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0890    9.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4456   10.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3631    8.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9765   10.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5581    9.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1715   12.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8891    8.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6455   12.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673   10.3048    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0323    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.6684    7.6449    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.2926   10.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   10.7739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9063   14.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
 40  3  1  1  0  0  0
 28  4  1  1  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 35  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 46  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  2  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 51  1  1  0  0  0
 25 30  1  0  0  0  0
 27 34  1  0  0  0  0
 29 31  1  1  0  0  0
 29 32  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  1  0  0  0
 30 33  1  0  0  0  0
 30 53  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  ISO  3  48   2  49   2  50   2
M  END
> <cas.rn>
3033638-69-3

> <ca.index.name>
Not Yet Assigned

> <molecular.formula>
C31H27ClD3F6N7O2

> <smiles.canonical>
FC(F)=C1CN2CCCC2(COC=3N=C4C(F)=C(N=C5OC(C)C6N(C(N3)=C54)CC7NC6CC7)C=8C=C(N)C=C(Cl)C8C(F)(F)F)C1

> <smiles.isomeric>
FC=1C2=C3C(N4[C@]([C@H](C([2H])([2H])[2H])OC3=NC1C5=C(C(F)(F)F)C(Cl)=CC(N)=C5)([C@]6(N[C@@](C4)(CC6)[H])[H])[H])=NC(OC[C@@]78N(CC(=C(F)F)C7)CCC8)=N2

> <molecular.weight>
685.08

> <density.predicted>
1.590±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
7.710±0.40    Most Basic Temp: 25 °C

$$$$
