
C34H30F2N6O3S
2971769-60-3 Copyright (C) 2025 ACS
 46 52  0  0  0  0  0  0  0  0999 V2000
    5.3347   11.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   12.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   11.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   12.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694   11.8906    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   16.5106    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8277    6.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3507    8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6123    9.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4850    7.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0080    8.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   10.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    9.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    9.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    8.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   10.0567    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    7.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038    7.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986    8.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   11.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684   12.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   12.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684   14.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   14.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   14.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8699    9.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8802    8.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6630   11.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2979    9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1636   10.6885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6936    8.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4250   11.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9550    9.3869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8209   10.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    4.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    4.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    3.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    2.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6820    1.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    0.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 25  1  0  0  0  0
  7 28  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 36  1  0  0  0  0
 10 12  2  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  2  0  0  0  0
 43 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <cas.rn>
2971769-60-3

> <ca.index.name>
Not Yet Assigned

> <molecular.formula>
C34H30F2N6O3S

> <smiles.canonical>
O=C(C=C)N1CCN2N=C(C=C2C1C)C=3N=C(C=4C=CC5=C(C=NN5C)C4)C=6C=CSC6C3C7=C(F)C=C(F)C=C7OCCOC

> <molecular.weight>
640.70

> <boiling.point.predicted>
774.046±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.415±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
1.181±0.10    Most Basic Temp: 25 °C

$$$$
