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8.9487 12.282 9.864 12.4745 4.8524 3.3524 10.7287 9.0161 10.7363 12.3986 4.3524 2.8524 10.5792 8.8666 3.3524 9.6481 11.4903 10.8145 12.0608 11.4402 6.0927 7.2406 10.8509 10.1664 6.1624 8.7379 6.705 7.7125 11.7564 10.8188 7.547 8.3273 12.4556 11.3457 8.546 9.0316 12.8879 11.7016 9.6157 9.7648 13.0161 11.8558 5.4724 3.0424 11.306 8.5316 4.6624 2.2324 11.0637 8.2894 3.0424 9.5554 11.9131 10.2377 12.5972 11.0899 -3.3986 2.9856 0.9117 -1.5322 -2.0322 1.9108 -2.5326 1.373 1.0093 0.0025 -0.5322 -1.5322 -0.0322 -0.5322 -2.039 -3.0737 2.6216 1.2524 1.5371 -0.5113 -0.0253 -2.0668 -3.3742 1.2098 2.4417 0.2338 -0.8274 -3.1808 1.0163 -1.553 -3.0806 -3.6014 3.6362 2.1417 -3.3986 2.3618 2.749 -1.7256 1.2813 -2.4339 -1.3035 -4.213 -3.1043 -4.6116 4.1677 0.0866 0.5603 -3.4032 3.7497 -0.9577 -2.3149 -4.9091 -4.1198 4.2694 3.896 -4.0748 0.7918 -0.3757 -5.9519 2.5249 -5.1065 -2.8619 -5.6257 -4.4699 -2.0293 -5.01 -3.8772 -5.7081 -3.0393 -4.0093 -4.5738 0.1551 -2.5326 3.9744 -4.8282 -0.6453 -4.8161 -1.5402 -1.6666 -2.5326 4.5982 4.3393 -4.5385 -2.4525 -0.8006 -1.6666 5.587 5.328 -0.8006 5.9519 -4.0193 -3.5374 -3.3034 -2.7522 -3.3612 -3.0491 1.5954 0.6226 -3.9356 2.588 -4.2425 -3.6103 1.0197 0.2877 -4.9078 -4.01 0.2056 -0.2222 -5.2997 -4.2138 -0.7766 -0.8633 -5.3842 -4.2041 -1.842 -1.5802 -1.6666 -3.0695 4.372 3.9525 -0.2636 -1.6666 5.9738 5.5543 -0.2636 6.5649 -4.4727 -3.3101 -3.6143 -2.2406 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 58 58 59 59 60 61 62 63 64 64 65 66 67 68 69 73 73 74 74 79 80 81 82 83 83 84 84 85 86 87 88 91 92 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 58 59 60 61 62 63 64 55 65 66 60 62 61 63 65 66 67 68 67 68 69 70 69 70 70 79 80 81 82 85 86 87 88 91 92 93 94 89 89 90 90 93 94 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4960 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 00000371F07F0000000000000000000000001830000183060C103060C1830608000000015400001C00000000000E08C1180430C0C2000000A0023463440082000020020008880020648808202280919180200060800008C8071080C00FC0000200001000008000040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-phenyl-1-[67-(phenyliminomethyl)-7-pentatriacontacyclo[71.2.2.18,35.07,42.08,42.09,34.010,44.011,32.012,45.013,62.014,31.015,61.016,20.017,30.018,27.019,24.021,60.022,58.023,55.025,54.026,37.028,36.029,33.038,53.040,52.041,49.043,48.046,63.047,65.050,66.051,56.057,66.059,64.065,67.039,78]octaheptaconta-1(76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,30,32,35(78),36,38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacontaenyl]methanimine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-phenyl-1-[67-(phenyliminomethyl)-7-pentatriacontacyclo[71.2.2.18,35.07,42.08,42.09,34.010,44.011,32.012,45.013,62.014,31.015,61.016,20.017,30.018,27.019,24.021,60.022,58.023,55.025,54.026,37.028,36.029,33.038,53.040,52.041,49.043,48.046,63.047,65.050,66.051,56.057,66.059,64.065,67.039,78]octaheptaconta-1(76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,30,32,35(78),36,38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacontaenyl]methanimine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-phenyl-1-[67-(phenyliminomethyl)-7-pentatriacontacyclo[71.2.2.1<SUP>8,35</SUP>.0<SUP>7,42</SUP>.0<SUP>8,42</SUP>.0<SUP>9,34</SUP>.0<SUP>10,44</SUP>.0<SUP>11,32</SUP>.0<SUP>12,45</SUP>.0<SUP>13,62</SUP>.0<SUP>14,31</SUP>.0<SUP>15,61</SUP>.0<SUP>16,20</SUP>.0<SUP>17,30</SUP>.0<SUP>18,27</SUP>.0<SUP>19,24</SUP>.0<SUP>21,60</SUP>.0<SUP>22,58</SUP>.0<SUP>23,55</SUP>.0<SUP>25,54</SUP>.0<SUP>26,37</SUP>.0<SUP>28,36</SUP>.0<SUP>29,33</SUP>.0<SUP>38,53</SUP>.0<SUP>40,52</SUP>.0<SUP>41,49</SUP>.0<SUP>43,48</SUP>.0<SUP>46,63</SUP>.0<SUP>47,65</SUP>.0<SUP>50,66</SUP>.0<SUP>51,56</SUP>.0<SUP>57,66</SUP>.0<SUP>59,64</SUP>.0<SUP>65,67</SUP>.0<SUP>39,78</SUP>]octaheptaconta-1(76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,30,32,35(78),36,38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacontaenyl]methanimine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-phenyl-1-[67-(phenyliminomethyl)-7-pentatriacontacyclo[71.2.2.18,35.07,42.08,42.09,34.010,44.011,32.012,45.013,62.014,31.015,61.016,20.017,30.018,27.019,24.021,60.022,58.023,55.025,54.026,37.028,36.029,33.038,53.040,52.041,49.043,48.046,63.047,65.050,66.051,56.057,66.059,64.065,67.039,78]octaheptaconta-1(76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,30,32,35(78),36,38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacontaenyl]methanimine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-phenyl-1-[67-(phenyliminomethyl)-7-pentatriacontacyclo[71.2.2.18,35.07,42.08,42.09,34.010,44.011,32.012,45.013,62.014,31.015,61.016,20.017,30.018,27.019,24.021,60.022,58.023,55.025,54.026,37.028,36.029,33.038,53.040,52.041,49.043,48.046,63.047,65.050,66.051,56.057,66.059,64.065,67.039,78]octaheptaconta-1(76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,30,32,35(78),36,38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacontaenyl]methanimine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 phenyl-[[7-(phenyliminomethyl)-67-pentatriacontacyclo[71.2.2.18,35.07,42.08,42.09,34.010,44.011,32.012,45.013,62.014,31.015,61.016,20.017,30.018,27.019,24.021,60.022,58.023,55.025,54.026,37.028,36.029,33.038,53.040,52.041,49.043,48.046,63.047,65.050,66.051,56.057,66.059,64.065,67.039,78]octaheptaconta-1(76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,30,32,35(78),36,38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacontaenyl]methylene]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C92H36N2/c1-7-15-29(16-8-1)93-25-87-23-11-3-5-13-27-19-21-28(22-20-27)14-6-4-12-24-88(26-94-30-17-9-2-10-18-30)90-81-67-59-48-40-33-31-32-34-39(33)52(59)60-49-41(34)38-43-36(32)45-44-35(31)42-37(40)46-53-61-50(42)55(44)65-66-56(45)51(43)62-54-47(38)58(49)70-74-64(54)76-72(62)80(66)89(87)79(65)71(61)75-63(53)73(69(81)57(46)48)83(90)77-78(86(76)92(87,89)85(75)77)84(74)91(88,90)82(70)68(60)67/h1-2,7-10,15-22,25-26H,3-6,11-14,23-24H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WLKZQCIZYQNXNX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 19.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1168.287849157 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C92H36N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1169.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=CC=C(CCCCCC3(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(CC1)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 C1CCC2=CC=C(CCCCCC3(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(CC1)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 1168.287849157 94 3 0 3 0 0 0 0 1 -1