16156261 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 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 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 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 28 29 30 31 32 33 33 34 35 35 36 37 38 39 39 40 40 41 42 43 43 44 44 45 45 46 46 47 47 48 48 49 50 51 52 53 54 55 56 56 57 58 58 59 59 60 60 60 61 61 61 62 63 64 65 66 66 67 68 69 70 71 73 73 73 74 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 82 83 83 84 84 85 85 86 86 87 88 89 90 37 75 38 76 87 88 89 90 8 10 11 12 7 9 13 17 9 14 18 10 19 20 25 37 26 38 15 21 16 22 15 23 16 24 16 29 33 30 34 27 35 28 36 27 31 28 32 29 31 30 32 60 91 92 61 93 94 39 40 43 44 41 42 34 45 46 36 47 48 95 96 41 51 42 52 49 50 49 53 50 54 53 55 54 55 51 56 52 57 58 59 62 63 64 65 66 57 67 68 62 64 63 65 73 97 98 74 99 100 67 68 69 70 69 70 71 72 71 72 72 77 101 102 78 103 104 83 84 85 86 79 80 81 82 81 105 82 106 107 108 87 109 88 110 89 111 90 112 113 114 115 116 2 1 2 1 2 1 2 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 1 1 1 1 6 7 9 13 17 3 1 7 6 9 14 18 3 1 10 5 8 26 38 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 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2.8205 12.7522 11.4579 4.2384 1.9135 14.1896 12.8953 0.2857 3.3569 2.7715 4.7407 2.9721 0.5282 0.0282 3.9711 -0.4723 3.4334 3.0697 2.0628 1.5282 0.5282 2.0282 1.5282 0.0213 -1.0133 4.6819 3.3127 3.5974 1.549 2.035 -0.0065 -1.3468 3.0526 4.5021 2.2942 1.2329 -1.1205 3.0766 0.5074 -1.0203 -1.5411 4.8966 3.0098 0.3563 3.8946 4.8093 0.3347 3.3416 -0.3736 0.7569 -2.1527 -1.044 -2.5512 4.859 2.147 2.6206 -1.3428 4.7807 1.1027 -0.2545 -2.8488 -2.0595 3.7571 2.7264 1.6847 -3.8916 -1.9442 2.3378 4.5853 -3.0462 -0.8016 -3.5653 -3.0598 0.0311 -5.2785 -1.8169 -3.6477 -2.4614 -4.6866 -2.1815 1.3883 1.1143 3.8182 -2.0257 0.3359 -1.2167 -1.4984 -0.4292 -0.673 2.0135 1.0438 3.2804 4.8172 2.8421 1.8723 3.7417 5.2785 -1.4673 -0.91 3.31 2.5261 0.9138 4.514 -2.279 -1.3766 2.3708 1.9678 -2.6841 -1.562 1.1923 1.2262 -0.8389 -1.9684 -0.0344 -0.9623 2.0572 0.4863 2.661 5.1506 3.3995 1.8286 3.4083 5.8979 8 8 8 8 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 3 3 4 4 6 7 10 11 11 12 12 13 13 14 14 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 27 28 29 30 31 32 33 33 34 35 35 36 39 39 40 40 41 42 43 43 44 44 45 45 46 46 47 47 48 48 49 50 51 52 53 54 55 56 56 57 58 58 59 59 62 63 64 65 66 66 67 68 69 70 71 75 75 76 76 77 77 78 78 79 80 83 84 85 86 87 88 89 90 17 18 38 15 21 16 22 15 23 16 24 16 29 33 30 34 27 35 28 36 27 31 28 32 29 31 30 32 39 40 43 44 41 42 34 45 46 36 47 48 41 51 42 52 49 50 49 53 50 54 53 55 54 55 51 56 52 57 58 59 62 63 64 65 66 57 67 68 62 64 63 65 67 68 69 70 69 70 71 72 71 72 72 83 84 85 86 79 80 81 82 81 82 87 88 89 90 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4890 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07F8000000000000000000000001830000183060C103C78C183060800000001F400001C00000000000E08C11A043CC0D2081000A0023467440082802031022008D820386498082062C0D1D1842408608000C8C8071080C00FC0000200001000008000040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-pyridyl)-1-[65-(4-pyridyliminomethyl)-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-pyridin-4-yl-1-[65-(pyridin-4-yliminomethyl)-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>-pyridin-4-yl-1-[65-(pyridin-4-yliminomethyl)-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-pyridin-4-yl-1-[65-(pyridin-4-yliminomethyl)-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-pyridin-4-yl-1-[65-(pyridin-4-yliminomethyl)-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-pyridyl-[[5-(4-pyridyliminomethyl)-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/C86H26N4/c1-3-21-5-7-22(8-6-21)4-2-14-82(20-90-24-11-17-88-18-12-24)84-75-61-53-42-34-27-25-26-28-33(27)46(53)54-43-35(28)32-37-30(26)39-38-29(25)36-31(34)40-47-55-44(36)49(38)59-60-50(39)45(37)56-48-41(32)52(43)64-68-58(48)70-66(56)74(60)83-73(59)65(55)69-57(47)67(63(75)51(40)42)77(84)71-72(78(68)85(82,84)76(64)62(54)61)80(70)86(83,79(69)71)81(83,13-1)19-89-23-9-15-87-16-10-23/h5-12,15-20H,1-4,13-14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PQHJGVDZLXPPKZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 15.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1114.21574685 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C86H26N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1115.1 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=NC=C1)C=NC1=CC=NC=C1)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=NC=C1)C=NC1=CC=NC=C1)C=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1114.21574685 90 3 0 3 0 0 0 0 1 -1