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59 59 60 60 60 61 62 63 64 65 65 66 67 68 69 70 72 72 72 73 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 93 93 94 94 95 96 96 97 97 98 99 99 100 100 101 102 102 102 92 102 36 74 37 75 7 8 10 11 6 9 12 16 9 13 17 8 18 19 24 36 25 37 14 20 15 21 14 22 15 23 15 28 32 29 33 26 34 27 35 26 30 27 31 28 30 29 31 59 103 104 60 105 106 38 39 42 43 40 41 33 44 45 35 46 47 107 108 40 50 41 51 48 49 48 52 49 53 52 54 53 54 50 55 51 56 57 58 61 62 63 64 65 56 66 67 61 63 62 64 72 109 110 73 111 112 66 67 68 69 68 69 70 71 70 71 71 76 113 114 77 115 116 82 83 84 85 78 79 80 81 80 117 81 118 119 120 86 90 87 121 88 122 89 123 91 93 91 124 92 125 92 126 94 127 96 95 97 95 128 99 98 129 98 100 130 101 131 101 132 133 134 135 136 1 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 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 5 6 9 12 16 3 1 6 5 9 13 17 3 1 8 4 7 24 36 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 2.9975 11.637 5.237 9.0194 6.7946 7.6606 9.0635 9.9066 6.7944 7.6767 9.4206 6.7946 8.5267 7.6606 8.5267 5.8846 7.6767 8.289 10.8184 6.7787 10.3267 5.8846 9.4206 10.891 7.3853 7.2736 11.0629 5.2978 8.6647 5.8766 10.3267 5.8766 6.7787 11.9333 11.8207 10.7939 6.2345 6.2784 11.6263 4.8632 10.8627 4.3831 8.843 4.8457 7.0559 10.7639 12.414 4.1033 10.5107 9.5965 12.3381 4.1823 8.0602 5.0772 13.5199 13.2954 3.677 8.2992 11.6676 8.2554 4.3151 8.9858 3.3265 7.2967 5.3864 2.5878 7.0963 3.2989 6.2529 4.2621 6.2423 12.1285 9.2838 12.5243 4.6771 12.2096 10.3277 11.555 11.8998 10.9274 11.242 12.5619 13.3571 5.1148 3.6796 13.4458 14.2453 4.5549 3.1197 11.7149 14.3195 3.5574 13.4825 11.7516 12.6355 15.2438 14.3955 15.2821 12.6707 14.3942 13.5408 2 11.455 10.5635 6.7771 7.8253 10.8213 6.5058 12.2867 11.17 7.7336 8.5049 12.7167 11.53 8.9209 9.3082 11.0769 12.4482 10.4359 11.6464 13.3221 5.7332 3.4083 14.7596 4.8262 2.5013 11.1669 11.2265 15.7677 15.8289 12.1431 14.9326 13.5514 1.9562 1.3816 2.0438 2.102 1.8588 -1.2124 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 -2.8449 3.004 0.7961 -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 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44 45 45 46 46 47 47 48 49 50 51 52 53 54 55 55 56 57 57 58 58 61 62 63 64 65 65 66 67 68 69 70 74 74 75 75 76 76 77 77 78 79 82 82 83 84 85 86 86 87 88 89 90 91 93 93 94 95 96 97 97 99 100 16 17 36 14 20 15 21 14 22 15 23 15 28 32 29 33 26 34 27 35 26 30 27 31 28 30 29 31 38 39 42 43 40 41 33 44 45 35 46 47 40 50 41 51 48 49 48 52 49 53 52 54 53 54 50 55 51 56 57 58 61 62 63 64 65 56 66 67 61 63 62 64 66 67 68 69 68 69 70 71 70 71 71 82 83 84 85 78 79 80 81 80 81 86 90 87 88 89 91 93 91 92 92 94 96 95 97 95 99 98 98 100 101 101 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5380 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F2000000000000000000000001830000183060C103060C1830608000000C15400001E00000000000E0CC1980632C6C2000400A00234634400820800202200088800266C880C262284B19B80302064C01108E807B0C0C00FC8400240001200009080048000240001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methoxyphenyl)-1-[65-(pyren-1-yliminomethyl)-5-pentatriacontacyclo[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.018,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.041,58.042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaenyl]methanimine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methoxyphenyl)-1-[65-(1-pyrenyliminomethyl)-5-pentatriacontacyclo[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.018,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.041,58.042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaenyl]methanimine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-methoxyphenyl)-1-[65-(pyren-1-yliminomethyl)-5-pentatriacontacyclo[67.2.2.1<SUP>9,12</SUP>.0<SUP>5,30</SUP>.0<SUP>6,30</SUP>.0<SUP>6,52</SUP>.0<SUP>7,20</SUP>.0<SUP>8,51</SUP>.0<SUP>10,49</SUP>.0<SUP>11,46</SUP>.0<SUP>13,17</SUP>.0<SUP>14,45</SUP>.0<SUP>15,38</SUP>.0<SUP>16,24</SUP>.0<SUP>18,22</SUP>.0<SUP>21,29</SUP>.0<SUP>23,27</SUP>.0<SUP>25,37</SUP>.0<SUP>26,34</SUP>.0<SUP>28,32</SUP>.0<SUP>31,54</SUP>.0<SUP>33,56</SUP>.0<SUP>35,57</SUP>.0<SUP>36,40</SUP>.0<SUP>39,44</SUP>.0<SUP>41,58</SUP>.0<SUP>42,60</SUP>.0<SUP>43,47</SUP>.0<SUP>48,61</SUP>.0<SUP>50,62</SUP>.0<SUP>53,63</SUP>.0<SUP>55,64</SUP>.0<SUP>59,64</SUP>.0<SUP>59,65</SUP>.0<SUP>19,74</SUP>]tetraheptaconta-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaenyl]methanimine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methoxyphenyl)-1-[65-(pyren-1-yliminomethyl)-5-pentatriacontacyclo[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.018,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.041,58.042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaenyl]methanimine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methoxyphenyl)-1-[65-(pyren-1-yliminomethyl)-5-pentatriacontacyclo[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.018,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.041,58.042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaenyl]methanimine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-methoxyphenyl)-[[65-(pyren-1-yliminomethyl)-5-pentatriacontacyclo[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.018,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.041,58.042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaenyl]methylene]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C99H34N2O/c1-102-33-19-17-32(18-20-33)100-25-94-23-3-5-27-9-11-28(12-10-27)6-4-24-95(26-101-35-22-16-31-14-13-29-7-2-8-30-15-21-34(35)37(31)36(29)30)96-86-72-62-51-42-38-39-41-46-40(38)47-44-49(42)57(62)68-60-53(44)64-55(47)66-59(46)67-56-48(41)45-50-43(39)52(51)63-58(50)69-61-54(45)65(56)77-81-71(61)83(79(69)87(96)73(63)72)93-85-84-90-80(70(60)82(78(68)86)92(84)99(93,95)96)76(64)88-74(66)75(67)89(77)98(94,91(81)85)97(88,90)94/h2,7-22,25-26H,3-6,23-24H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QUKKSJSKNSKVJS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 20.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1267.270468548 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C99H34N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1267.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)N=CC23CCCC4=CC=C(CCCC5(C67C58C9=C1C5=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%14C%14=C%18C%13=C%11C%11=C5C5=C9C9=C%13C22C35C%11=C%18C3=C%14C5=C%11C%14=C%18C%19=C(C6=C6C%20=C%19C(=C%16C%20=C%16C%15=C%12C%12=C%16C6=C7C1=C%12%10)C%14=C%175)C(=C89)C%18=C%13C%11=C23)C=NC1=C2C=CC3=CC=CC5=C3C2=C(C=C5)C=C1)C=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)N=CC23CCCC4=CC=C(CCCC5(C67C58C9=C1C5=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%14C%14=C%18C%13=C%11C%11=C5C5=C9C9=C%13C22C35C%11=C%18C3=C%14C5=C%11C%14=C%18C%19=C(C6=C6C%20=C%19C(=C%16C%20=C%16C%15=C%12C%12=C%16C6=C7C1=C%12%10)C%14=C%175)C(=C89)C%18=C%13C%11=C23)C=NC1=C2C=CC3=CC=CC5=C3C2=C(C=C5)C=C1)C=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 34 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1266.267113712 102 3 0 3 0 0 0 0 1 -1