16155920 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 8 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 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 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 24 25 26 26 26 27 28 29 30 31 31 32 33 33 34 35 36 37 37 38 38 39 40 41 41 42 42 43 43 44 44 45 45 46 46 47 48 49 50 51 52 53 54 54 55 56 56 56 57 57 58 58 59 59 59 60 61 62 63 64 64 65 66 67 68 69 71 71 71 72 72 72 73 73 74 74 75 75 76 76 77 77 78 79 80 80 81 81 82 82 83 83 84 84 85 86 86 87 87 88 89 89 90 90 91 92 92 93 93 94 36 35 73 6 7 9 10 5 8 11 15 8 12 16 7 17 18 23 35 26 36 13 19 14 20 13 21 14 22 14 27 31 28 32 24 33 25 34 24 29 25 30 27 29 28 30 56 95 96 37 38 59 97 98 41 42 39 40 32 43 44 34 45 46 99 100 39 49 40 50 47 48 47 51 48 52 51 53 52 53 49 54 50 55 57 58 60 61 62 63 64 55 65 66 71 101 102 60 62 61 63 72 103 104 65 66 67 68 67 68 69 70 69 70 70 74 105 106 75 107 108 80 81 76 77 78 79 78 109 79 110 111 112 82 84 83 113 85 86 85 114 87 115 89 88 90 88 116 92 91 117 91 93 118 94 119 94 120 121 2 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 2 2 1 1 1 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 1 1 1 2 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 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 4 5 8 11 15 3 1 5 4 8 12 16 3 1 7 3 6 23 35 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 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10.8673 9.9757 6.1893 7.2375 10.2335 5.9181 11.6989 10.5823 7.1458 7.9172 12.1289 10.9422 8.3331 8.7204 11.8604 10.4891 11.0587 9.8481 12.7343 14.1719 10.5792 10.6387 15.1799 15.2412 11.5553 14.3448 12.9636 -1.2124 1.8588 1.474 -0.9699 -1.4699 2.473 1.9352 -1.9704 1.5716 0.5647 0.0301 -0.9699 0.5301 0.0301 -1.4768 -2.5114 3.1838 1.8146 2.0993 0.0509 0.5369 -1.5046 1.5545 3.004 0.7961 -2.8449 -0.2652 -2.6186 1.5785 -0.9907 -2.5184 -3.0392 3.3985 1.5117 2.3965 -1.1418 3.3112 -1.1634 1.8435 -1.8717 -0.7412 -3.6508 -2.5421 -4.0493 3.3609 0.6489 1.1225 -2.8409 3.2826 -0.3954 -1.7526 -4.3469 -3.5576 2.259 1.2283 0.8397 0.1866 -5.3897 -3.4423 3.0872 -4.5443 -2.2997 -5.0634 -4.558 -1.467 -6.7766 -3.315 -5.1458 -3.9595 -6.1847 -0.1098 -3.6796 2.3201 -1.1622 -3.5238 -2.1711 -1.9273 -2.9966 -2.7148 3.311 1.7816 3.7789 2.2228 3.8425 3.2117 4.7782 4.8419 5.3097 3.6919 5.2796 4.7328 6.3008 6.2714 6.7766 1.8119 1.028 -2.9654 -2.4081 3.0159 -0.5843 0.8727 0.4697 -3.7771 -2.8747 -0.3058 -0.2719 -4.1822 -3.06 -2.4604 -1.5325 -3.4665 -2.337 1.1626 1.8766 3.5525 5.1714 3.3604 5.025 6.6264 6.5788 7.3965 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 8 8 8 8 8 8 8 4 5 7 9 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 25 27 28 29 30 31 31 32 33 33 34 37 37 38 38 39 40 41 41 42 42 43 43 44 44 45 45 46 46 47 48 49 50 51 52 53 54 54 55 57 57 58 58 60 61 62 63 64 64 65 66 67 68 69 73 73 74 74 75 75 76 77 80 80 81 82 82 83 84 85 86 86 87 88 89 90 90 92 93 15 16 35 13 19 14 20 13 21 14 22 14 27 31 28 32 24 33 25 34 24 29 25 30 27 29 28 30 37 38 41 42 39 40 32 43 44 34 45 46 39 49 40 50 47 48 47 51 48 52 51 53 52 53 49 54 50 55 57 58 60 61 62 63 64 55 65 66 60 62 61 63 65 66 67 68 67 68 69 70 69 70 70 80 81 76 77 78 79 78 79 82 84 83 85 86 85 87 89 88 90 88 92 91 91 93 94 94 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5130 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07E2000000000000000000000001830000183060C103060C1830608000000C15400001E00000000000E08E1980630C0C2000000A8023C73C40082000020020008880120648808203280919180200060800008C8071888C08FC8000240001200009000048000240001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(pyren-1-yliminomethyl)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-hentriacontaene-65-carbaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1-pyrenyliminomethyl)-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-hentriacontaenecarboxaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(pyren-1-yliminomethyl)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-hentriacontaene-65-carbaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(pyren-1-yliminomethyl)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-hentriacontaene-65-carbaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(pyren-1-yliminomethyl)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-hentriacontaene-65-carbaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(pyren-1-yliminomethyl)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-hentriacontaene-65-carbaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C92H27NO/c94-21-88-19-3-5-23-10-8-22(9-11-23)4-2-18-87(20-93-28-17-15-26-13-12-24-6-1-7-25-14-16-27(28)30(26)29(24)25)89-79-65-55-44-35-31-32-34-39-33(31)40-37-42(35)50(55)61-53-46(37)57-48(40)59-52(39)60-49-41(34)38-43-36(32)45(44)56-51(43)62-54-47(38)58(49)72-76-64(54)74(70(62)80(89)66(56)65)84-78-77-83(90(84,87)89)73(69(61)79)63(53)75-71(57)81-67(59)68(60)82(72)92(88,86(76)78)91(81,88)85(75)77/h1,6-17,20-21H,2-5,18-19H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WVGXJQHPUVVYLA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 18.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1161.209264485 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C92H27NO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1162.2 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=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C1)C=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=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C1)C=O)C=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 29.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1161.209264485 94 3 0 3 0 0 0 0 1 -1