16156417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 3 -1 7 1 8 1 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 29 30 30 30 31 32 33 34 35 36 37 37 38 39 39 40 41 42 43 43 44 44 45 46 47 47 48 48 49 49 50 50 51 51 52 52 53 54 55 56 57 58 59 60 60 61 62 62 63 63 64 64 64 65 65 65 66 67 68 69 70 70 71 72 73 74 75 77 77 77 78 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 7 7 8 8 41 79 42 80 95 96 12 14 15 16 11 13 17 21 13 18 22 14 23 24 29 41 30 42 19 25 20 26 19 27 20 28 20 33 37 34 38 31 39 32 40 31 35 32 36 33 35 34 36 64 97 98 65 99 100 43 44 47 48 45 46 38 49 50 40 51 52 101 102 45 55 46 56 53 54 53 57 54 58 57 59 58 59 55 60 56 61 62 63 66 67 68 69 70 61 71 72 66 68 67 69 77 103 104 78 105 106 71 72 73 74 73 74 75 76 75 76 76 81 107 108 82 109 110 87 88 89 90 83 84 85 86 85 111 86 112 113 114 91 115 92 116 93 117 94 118 95 119 95 120 96 121 96 122 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 10 11 13 17 21 3 1 11 10 13 18 22 3 1 14 9 12 30 42 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 2 3.4351 11.3052 9.5758 5.237 10.6886 2.9975 10.4681 9.0194 6.7946 7.6606 9.0635 6.7944 9.9066 7.6767 9.4206 6.7946 8.5267 7.6606 8.5267 5.8846 7.6767 8.289 10.8184 6.7787 10.3267 5.8846 9.4206 7.3853 10.891 7.2736 11.0629 5.2978 8.6647 5.8766 10.3267 5.8766 6.7787 8.2431 10.2612 6.2345 9.8515 6.2784 11.6263 4.8632 10.8627 4.3831 8.843 4.8457 7.0559 7.3776 12.414 4.1033 10.5107 6.4519 12.3381 4.1823 8.0602 5.0772 8.3918 9.3402 3.677 8.2992 8.2554 11.6676 4.3151 8.9858 3.3265 7.2967 4.1238 2.5878 3.2404 3.2989 6.2529 2.7197 2.442 9.2838 12.1285 4.6771 10.6335 10.3277 12.2096 10.9274 11.242 11.555 11.8998 3.6796 5.1148 9.7412 11.4706 3.1197 4.5549 9.6861 11.4155 3.5574 10.5232 6.7771 7.8253 11.455 10.5635 6.5058 9.2983 7.7336 8.5049 12.2867 11.17 8.9209 9.3082 12.7167 11.53 10.4359 11.6464 11.0769 12.4482 3.4083 5.7332 9.2222 12.0238 2.5013 4.8262 9.1328 11.9345 0.7154 1.6851 6.7056 6.6101 -2.5283 2.1647 0.786 6.1586 0.158 -2.2859 -2.7859 1.157 -3.2864 0.6193 0.2556 -0.7512 -1.2859 -2.2859 -0.7859 -1.2859 -2.7928 -3.8274 1.8678 0.4986 0.7834 -1.2651 -0.7791 -2.8206 -4.1609 0.2385 1.688 -0.5199 -1.5811 -3.9346 0.2625 -2.3067 -3.8344 -4.3552 2.8825 1.3879 -2.4578 1.6177 1.9952 -2.4794 0.5275 -3.1877 -2.0572 -4.9668 -3.8581 -5.3653 3.414 -0.6671 -0.1935 -4.1569 2.996 -1.7114 -3.0686 -5.6628 -4.8736 3.5156 3.1423 -1.1294 -6.7056 -4.7583 -0.4763 1.7712 -5.8602 -3.6157 -6.3794 -5.2236 -2.783 -5.7637 -4.631 -6.4618 -3.793 -4.763 -4.9956 -1.4258 -1.6998 3.1632 -4.8398 -2.4782 -4.0308 -4.3125 -3.2433 -3.4871 -1.7703 -0.8006 3.6147 3.7102 -0.9417 0.028 4.6132 4.7087 -0.0426 5.1602 -4.2814 -3.7241 0.4959 -0.2879 -1.9003 1.8977 -5.0931 -4.1907 -0.4433 -0.8462 -5.4982 -4.376 -1.6218 -1.5879 -3.653 -4.7825 -2.8485 -3.7764 -2.3278 -0.7568 3.2756 3.4303 -0.9855 0.5855 4.8931 5.0478 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 11 14 15 15 16 16 17 17 18 18 19 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 31 32 33 34 35 36 37 37 38 39 39 40 43 43 44 44 45 46 47 47 48 48 49 49 50 50 51 51 52 52 53 54 55 56 57 58 59 60 60 61 62 62 63 63 66 67 68 69 70 70 71 72 73 74 75 79 79 80 80 81 81 82 82 83 84 87 88 89 90 91 92 93 94 21 22 42 19 25 20 26 19 27 20 28 20 33 37 34 38 31 39 32 40 31 35 32 36 33 35 34 36 43 44 47 48 45 46 38 49 50 40 51 52 45 55 46 56 53 54 53 57 54 58 57 59 58 59 55 60 56 61 62 63 66 67 68 69 70 61 71 72 66 68 67 69 71 72 73 74 73 74 75 76 75 76 76 87 88 89 90 83 84 85 86 85 86 91 92 93 94 95 95 96 96 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5200 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07FB800000000000000000000001830000183060C103060C1830608000000015400001C00040000000E08C1180430C0C2104000A1023463470082000020020028880020648A08202280919180200060800008C8071080C00FC0008200001000008001040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-nitrophenyl)-1-[65-[(4-nitrophenyl)iminomethyl]-5-pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaenyl]methanimine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-nitrophenyl)-1-[65-[(4-nitrophenyl)iminomethyl]-5-pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaenyl]methanimine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-nitrophenyl)-1-[65-[(4-nitrophenyl)iminomethyl]-5-pentatriacontacyclo[67.2.2.1<SUP>6,33</SUP>.0<SUP>5,40</SUP>.0<SUP>6,40</SUP>.0<SUP>7,32</SUP>.0<SUP>8,42</SUP>.0<SUP>9,30</SUP>.0<SUP>10,43</SUP>.0<SUP>11,60</SUP>.0<SUP>12,29</SUP>.0<SUP>13,59</SUP>.0<SUP>14,18</SUP>.0<SUP>15,28</SUP>.0<SUP>16,25</SUP>.0<SUP>17,22</SUP>.0<SUP>19,58</SUP>.0<SUP>20,56</SUP>.0<SUP>21,53</SUP>.0<SUP>23,52</SUP>.0<SUP>24,35</SUP>.0<SUP>26,34</SUP>.0<SUP>27,31</SUP>.0<SUP>36,51</SUP>.0<SUP>38,50</SUP>.0<SUP>39,47</SUP>.0<SUP>41,46</SUP>.0<SUP>44,61</SUP>.0<SUP>45,63</SUP>.0<SUP>48,64</SUP>.0<SUP>49,54</SUP>.0<SUP>55,64</SUP>.0<SUP>57,62</SUP>.0<SUP>63,65</SUP>.0<SUP>37,74</SUP>]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaenyl]methanimine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-nitrophenyl)-1-[65-[(4-nitrophenyl)iminomethyl]-5-pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaenyl]methanimine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-nitrophenyl)-1-[65-[(4-nitrophenyl)iminomethyl]-5-pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaenyl]methanimine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-nitrophenyl)-[[5-[(4-nitrophenyl)iminomethyl]-65-pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaenyl]methylene]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C88H26N4O4/c93-91(94)25-13-9-23(10-14-25)89-19-83-17-1-3-21-5-7-22(8-6-21)4-2-18-84(20-90-24-11-15-26(16-12-24)92(95)96)86-77-63-55-44-36-29-27-28-30-35(29)48(55)56-45-37(30)34-39-32(28)41-40-31(27)38-33(36)42-49-57-46(38)51(40)61-62-52(41)47(39)58-50-43(34)54(45)66-70-60(50)72-68(58)76(62)85(83)75(61)67(57)71-59(49)69(65(77)53(42)44)79(86)73-74(82(72)88(83,85)81(71)73)80(70)87(84,86)78(66)64(56)63/h5-16,19-20H,1-4,17-18H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UHIKLPXBKZHMIQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 17.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1202.19540532 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C88H26N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1203.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=CC=C(C=C1)[N+](=O)[O-])C=NC1=CC=C(C=C1)[N+](=O)[O-])C=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=CC=C(C=C1)[N+](=O)[O-])C=NC1=CC=C(C=C1)[N+](=O)[O-])C=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1202.19540532 96 3 0 3 0 0 0 0 1 -1