16155193 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 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 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 56 57 57 57 58 58 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 75 76 76 76 77 77 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 92 35 73 36 74 6 8 9 10 5 7 11 15 7 12 16 8 17 18 23 35 24 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 56 93 94 57 95 96 37 38 41 42 39 40 32 43 44 34 45 46 97 98 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 71 99 100 72 101 102 60 62 61 63 65 66 67 68 67 68 69 70 69 70 70 75 103 104 76 105 106 79 80 81 82 77 107 108 78 109 110 83 84 85 86 87 111 88 112 89 113 90 114 85 115 86 116 117 118 91 119 91 120 92 121 92 122 123 124 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 1 1 1 1 1 1 2 1 1 2 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 4 5 7 11 15 3 1 5 4 7 12 16 3 1 8 3 6 24 36 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 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13.0137 4.8524 13.8568 4.852 5.6096 9.635 8.5135 5.2324 10.3793 3.9142 4.9306 8.8685 7.9385 3.2698 4.4321 7.845 7.2098 2.9904 4.1694 6.6781 6.4083 4.5424 6.9724 12.898 11.6037 4.8006 3.3541 5.5298 4.1141 3.7324 6.1624 14.3354 13.0411 4.5424 14.4069 -2.599 2.9622 2.5774 0.1335 -0.3665 3.5764 -0.8669 3.0387 2.675 1.6682 1.1335 0.1335 1.6335 1.1335 -0.3733 -1.408 4.2872 2.918 3.2028 1.1543 1.6404 -0.4011 -0.6319 3.9465 4.1074 1.8995 0.8383 -1.5151 2.682 0.1127 -1.4149 -1.9357 4.5019 2.6151 -1.733 3.5 4.4146 -0.06 2.9469 -0.7682 0.3622 -2.5473 -1.4386 -2.9459 4.4644 1.7523 2.2259 -1.7375 4.386 0.708 -0.6492 -3.2434 -2.4541 3.3625 2.3318 -0.0862 4.6562 1.29 -4.2862 4.1906 -3.4408 -1.1962 -3.96 -2.8042 -0.3636 -3.3443 -2.2115 -4.0424 -1.3736 -2.3436 0.7097 5.0891 -3.465 3.4235 1.6672 5.197 2.6799 4.968 -3.465 -4.331 2.8857 4.4225 3.2636 3.6354 4.0459 4.4274 -4.331 -5.197 3.347 4.8838 -5.197 4.3461 -0.9767 -0.0612 3.9758 3.5828 -1.733 4.1194 -0.2425 0.3731 4.8875 4.1478 0.7593 1.0066 5.4966 4.4923 1.9171 1.7686 5.7355 4.5782 -2.9281 -4.331 2.2664 4.7559 2.8144 3.9355 3.7296 4.8892 -4.331 -5.734 3.0136 5.5032 -5.734 4.632 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 77 77 78 78 79 80 81 82 83 84 87 88 89 90 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 83 84 85 86 87 88 89 90 85 86 91 91 92 92 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4920 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-[66-(phenyliminomethyl)-6-pentatriacontacyclo[69.2.2.17,34.06,41.07,41.08,33.09,43.010,31.011,44.012,61.013,30.014,60.015,19.016,29.017,26.018,23.020,59.021,57.022,54.024,53.025,36.027,35.028,32.037,52.039,51.040,48.042,47.045,62.046,64.049,65.050,55.056,65.058,63.064,66.038,76]hexaheptaconta-1(74),8(33),9,11(44),12,14,16,18,20(59),21(57),22(54),23,25,27,29,31,34(76),35,37,39,42,45(62),46,48,50,52,55,58(63),60,71(75),72-hentriacontaenyl]methanimine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-phenyl-1-[66-(phenyliminomethyl)-6-pentatriacontacyclo[69.2.2.17,34.06,41.07,41.08,33.09,43.010,31.011,44.012,61.013,30.014,60.015,19.016,29.017,26.018,23.020,59.021,57.022,54.024,53.025,36.027,35.028,32.037,52.039,51.040,48.042,47.045,62.046,64.049,65.050,55.056,65.058,63.064,66.038,76]hexaheptaconta-1(74),8(33),9,11(44),12,14,16,18,20(59),21(57),22(54),23,25,27,29,31,34(76),35,37,39,42,45(62),46,48,50,52,55,58(63),60,71(75),72-hentriacontaenyl]methanimine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-phenyl-1-[66-(phenyliminomethyl)-6-pentatriacontacyclo[69.2.2.1<SUP>7,34</SUP>.0<SUP>6,41</SUP>.0<SUP>7,41</SUP>.0<SUP>8,33</SUP>.0<SUP>9,43</SUP>.0<SUP>10,31</SUP>.0<SUP>11,44</SUP>.0<SUP>12,61</SUP>.0<SUP>13,30</SUP>.0<SUP>14,60</SUP>.0<SUP>15,19</SUP>.0<SUP>16,29</SUP>.0<SUP>17,26</SUP>.0<SUP>18,23</SUP>.0<SUP>20,59</SUP>.0<SUP>21,57</SUP>.0<SUP>22,54</SUP>.0<SUP>24,53</SUP>.0<SUP>25,36</SUP>.0<SUP>27,35</SUP>.0<SUP>28,32</SUP>.0<SUP>37,52</SUP>.0<SUP>39,51</SUP>.0<SUP>40,48</SUP>.0<SUP>42,47</SUP>.0<SUP>45,62</SUP>.0<SUP>46,64</SUP>.0<SUP>49,65</SUP>.0<SUP>50,55</SUP>.0<SUP>56,65</SUP>.0<SUP>58,63</SUP>.0<SUP>64,66</SUP>.0<SUP>38,76</SUP>]hexaheptaconta-1(74),8(33),9,11(44),12,14,16,18,20(59),21(57),22(54),23,25,27,29,31,34(76),35,37,39,42,45(62),46,48,50,52,55,58(63),60,71(75),72-hentriacontaenyl]methanimine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-phenyl-1-[66-(phenyliminomethyl)-6-pentatriacontacyclo[69.2.2.17,34.06,41.07,41.08,33.09,43.010,31.011,44.012,61.013,30.014,60.015,19.016,29.017,26.018,23.020,59.021,57.022,54.024,53.025,36.027,35.028,32.037,52.039,51.040,48.042,47.045,62.046,64.049,65.050,55.056,65.058,63.064,66.038,76]hexaheptaconta-1(74),8(33),9,11(44),12,14,16,18,20(59),21(57),22(54),23,25,27,29,31,34(76),35,37,39,42,45(62),46,48,50,52,55,58(63),60,71(75),72-hentriacontaenyl]methanimine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-phenyl-1-[66-(phenyliminomethyl)-6-pentatriacontacyclo[69.2.2.17,34.06,41.07,41.08,33.09,43.010,31.011,44.012,61.013,30.014,60.015,19.016,29.017,26.018,23.020,59.021,57.022,54.024,53.025,36.027,35.028,32.037,52.039,51.040,48.042,47.045,62.046,64.049,65.050,55.056,65.058,63.064,66.038,76]hexaheptaconta-1(74),8(33),9,11(44),12,14,16,18,20(59),21(57),22(54),23,25,27,29,31,34(76),35,37,39,42,45(62),46,48,50,52,55,58(63),60,71(75),72-hentriacontaenyl]methanimine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 phenyl-[[6-(phenyliminomethyl)-66-pentatriacontacyclo[69.2.2.17,34.06,41.07,41.08,33.09,43.010,31.011,44.012,61.013,30.014,60.015,19.016,29.017,26.018,23.020,59.021,57.022,54.024,53.025,36.027,35.028,32.037,52.039,51.040,48.042,47.045,62.046,64.049,65.050,55.056,65.058,63.064,66.038,76]hexaheptaconta-1(74),8(33),9,11(44),12,14,16,18,20(59),21(57),22(54),23,25,27,29,31,34(76),35,37,39,42,45(62),46,48,50,52,55,58(63),60,71(75),72-hentriacontaenyl]methylene]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C90H32N2/c1-3-13-27(14-4-1)91-23-85-21-9-7-11-25-17-19-26(20-18-25)12-8-10-22-86(24-92-28-15-5-2-6-16-28)88-79-65-57-46-38-31-29-30-32-37(31)50(57)58-47-39(32)36-41-34(30)43-42-33(29)40-35(38)44-51-59-48(40)53(42)63-64-54(43)49(41)60-52-45(36)56(47)68-72-62(52)74-70(60)78(64)87(85)77(63)69(59)73-61(51)71(67(79)55(44)46)81(88)75-76(84(74)90(85,87)83(73)75)82(72)89(86,88)80(68)66(58)65/h1-6,13-20,23-24H,7-12,21-22H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MAIBFKCGOLMLAC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 18.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1140.256549029 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C90H32N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1141.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2(C34C25C6=C7C8=C9C2=C%10C%11=C%12C%13=C%14C%15=C%12C%12=C%16C%11=C2C2=C8C8=C6C6=C%11C%17=C%18C%19=C%20C(=C%15C%15=C%20C%17=C%17C%11%11C8(C2=C%16C%17=C%15%12)C%11(CCCCC2=CC=C(C1)C=C2)C=NC1=CC=CC=C1)C1=C%14C2=C8C%13=C%10C%10=C8C(=C3C7=C%109)C3=C4C(=C%19C1=C23)C%18=C56)C=NC1=CC=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2(C34C25C6=C7C8=C9C2=C%10C%11=C%12C%13=C%14C%15=C%12C%12=C%16C%11=C2C2=C8C8=C6C6=C%11C%17=C%18C%19=C%20C(=C%15C%15=C%20C%17=C%17C%11%11C8(C2=C%16C%17=C%15%12)C%11(CCCCC2=CC=C(C1)C=C2)C=NC1=CC=CC=C1)C1=C%14C2=C8C%13=C%10C%10=C8C(=C3C7=C%109)C3=C4C(=C%19C1=C23)C%18=C56)C=NC1=CC=CC=C1 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 1140.256549029 92 3 0 3 0 0 0 0 1 -1