16155916 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 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 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 24 24 25 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 57 57 58 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 78 79 80 81 81 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11.2044 10.6349 12.0062 5.2912 2.9663 11.5819 8.7802 4.3842 2.0593 11.4925 8.6909 2.7683 10.047 -1.7556 2.9375 0.9307 -1.5132 -2.0132 1.9298 -2.5136 1.392 1.0283 0.0215 -0.5132 -1.5132 -0.0132 -0.5132 -2.02 -3.0547 2.6406 1.2714 1.5561 -0.4924 -0.0063 -2.0478 -3.3881 1.0112 2.4607 0.2528 -0.8084 -3.1618 1.0353 -1.534 -3.0616 -3.5824 3.6552 2.1607 -1.685 2.3905 2.768 -1.7067 1.3002 -2.4149 -1.2845 -4.194 -3.0853 -4.5926 4.1867 0.1056 0.5793 -3.3842 3.7687 -0.9387 -2.2959 -4.8901 -4.1008 4.2884 3.915 -0.3567 -5.9329 -3.9855 0.2964 2.5439 -5.0875 -2.8429 -5.6067 -4.4509 -2.0103 -4.991 -3.8582 -5.6891 -3.0203 -3.9903 -4.2228 -0.6531 -0.927 3.936 -4.067 -1.7054 -3.2581 -3.5398 -2.4705 -2.7144 -0.0279 -0.9976 4.4829 4.3874 0.8007 -0.169 5.4814 5.3859 0.7301 5.9329 -3.5086 -2.9514 1.2686 0.4848 -1.1276 2.6704 -4.3204 -3.418 0.3294 -0.0735 -4.7255 -3.6033 -0.8491 -0.8151 -2.8802 -4.0098 -2.0758 -3.0036 0.0159 -1.5551 4.203 4.0483 1.3582 -0.2128 5.8206 5.6658 1.2439 6.552 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 4 5 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 25 26 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 56 56 57 57 60 61 62 63 64 64 65 66 67 68 69 73 73 74 74 75 75 76 76 77 78 81 82 83 84 85 86 87 88 15 16 36 13 19 14 20 13 21 14 22 14 27 31 28 32 25 33 26 34 25 29 26 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 56 57 60 61 62 63 64 55 65 66 60 62 61 63 65 66 67 68 67 68 69 70 69 70 70 81 82 83 84 77 78 79 80 79 80 85 86 87 88 89 89 90 90 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4880 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07F0000000000000000000000001830000183060C103060C1830608000000015400001C00000000000E08C1180430C0C2000000A0023463440082000020020008880020648808202280919180200060800008C8071080C00FC0000200001000008000040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-phenyl-1-[65-(phenyliminomethyl)-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-phenyl-1-[65-(phenyliminomethyl)-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>-phenyl-1-[65-(phenyliminomethyl)-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-phenyl-1-[65-(phenyliminomethyl)-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-phenyl-1-[65-(phenyliminomethyl)-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 phenyl-[[5-(phenyliminomethyl)-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/C88H28N2/c1-3-11-25(12-4-1)89-21-83-19-7-9-23-15-17-24(18-16-23)10-8-20-84(22-90-26-13-5-2-6-14-26)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/h1-6,11-18,21-22H,7-10,19-20H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XPMDVDIVDWAOCZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 17.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1112.225248902 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C88H28N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1113.2 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=CC=C1)C=NC1=CC=CC=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=CC=C1)C=NC1=CC=CC=C1)C=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 24.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1112.225248902 90 3 0 3 0 0 0 0 1 -1