4-(7,8,9,10-Tetrahydro-5,7,7,10,10-pentamethyl-2-nitro-5H-benzo[b]naphtho[2,3...
C29H29N3O4
188844-34-0 Copyright (C) 2025 ACS
 36 40  0  0  0  0  0  0  0  0999 V2000
   10.0727    3.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760    5.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294    3.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0635    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   10.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   12.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8558   10.1601    0.0000 N   0  0  0  0  0  5  0  0  0  0  0  0
   14.3786    9.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2931   11.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534    6.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    7.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824    4.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0818    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    8.4355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3396    3.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052    5.2144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    4.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9752    6.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    3.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5253    1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4980    6.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    2.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8956    8.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4582    7.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    8.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    9.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    7.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   10.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    8.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    9.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 36  1  0  0  0  0
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 14 17  2  0  0  0  0
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 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
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 20 22  1  0  0  0  0
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 23 27  1  0  0  0  0
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 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <cas.rn>
188844-34-0

> <cas.index.name>
Benzoic acid, 4-(7,8,9,10-tetrahydro-5,7,7,10,10-pentamethyl-2-nitro-5H-benzo[b]naphtho[2,3-e][1,4]diazepin-12-yl)-

> <molecular.formula>
C29H29N3O4

> <molecular.weight>
483.56

> <boiling.point.predicted>
656.237±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.279±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
2.992±0.10    Most Acidic Temp: 25 °C

$$$$
