16155399 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 8 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 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 1 1 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 25 26 27 28 29 30 31 32 32 33 34 34 35 36 37 38 38 39 39 40 41 42 42 43 43 44 44 45 45 46 46 47 47 48 49 50 51 52 53 54 55 55 56 57 57 58 58 59 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 9 10 11 6 8 12 16 8 13 17 9 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 8 12 16 3 1 6 5 8 13 17 3 1 9 4 7 25 37 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 17.0525 7.1035 13.5035 10.8859 8.6611 9.5271 10.93 8.6608 11.7731 9.5432 11.2871 8.6611 10.3932 9.5271 10.3932 7.7511 9.5432 10.1554 12.6849 8.6451 12.1932 7.7511 11.2871 9.2518 12.7575 9.1401 12.9293 7.1643 10.5312 7.7431 12.1932 7.7431 8.6451 13.7997 13.6872 8.101 12.6604 8.1449 13.4928 6.7297 12.7291 6.2496 10.7094 6.7122 8.9224 12.6304 14.2804 5.9698 12.3772 11.463 14.2046 6.0487 9.9267 6.9437 15.3863 15.1619 5.5434 10.1657 10.1219 13.5341 6.1816 10.8522 5.193 9.1632 7.2529 4.4542 8.9628 5.1654 8.1194 6.1286 8.1088 11.1503 13.9949 6.5436 14.3907 12.1942 14.0761 12.7939 13.1085 13.4214 13.7663 5.5548 6.9831 14.4349 15.2338 4.9888 6.4431 15.3221 16.1211 5.1238 5.4522 16.1653 3.9919 4.1269 3.5609 4.8693 3.3892 3.8308 2.5723 2.4041 2 17.0967 8.6436 9.6918 13.3215 12.43 8.3723 12.6877 9.6001 10.3714 14.1532 13.0365 10.7874 11.1747 14.5831 13.3965 12.3023 13.5129 12.9434 14.3147 7.602 13.9122 15.2065 6.728 15.3495 16.6438 5.4748 3.8597 5.1386 3.4779 2.3093 2.0371 1.383 17.716 17.124 16.4773 4.7407 -0.1755 2.8956 2.5108 0.0669 -0.4331 3.5098 -0.9335 2.9721 2.6084 1.6016 1.0669 0.0669 1.5669 1.0669 -0.4399 -1.4746 4.2206 2.8514 3.1362 1.0877 1.5738 -0.4678 -1.8081 2.5913 4.0408 1.8329 0.7717 -1.5818 2.6154 0.0461 -1.4816 -2.0024 4.4353 2.5485 -0.105 3.4334 4.348 -0.1266 2.8803 -0.8349 0.2956 -2.614 -1.5052 -3.0125 4.3978 1.6857 2.1593 -1.8041 4.3194 0.6414 -0.7158 -3.31 -2.5207 3.2959 2.2651 1.2234 -4.3528 -2.4055 1.8765 4.124 -3.5074 -1.2628 -4.0266 -3.5211 -0.4302 -5.7397 -2.2782 -4.109 -2.9227 -5.1479 -2.6428 0.927 0.653 3.3569 -2.487 -0.1253 -1.678 -1.9597 -0.8905 -1.1343 0.577 1.5421 4.3559 2.8191 1.4014 2.3739 4.8172 3.2804 -0.3254 2.3343 4.2794 1.3234 -0.4033 0.4211 3.1976 2.173 3.1164 0.3425 2.0581 1.1524 5.7397 -1.9286 -1.3713 2.8487 2.0649 0.4525 4.0527 -2.7403 -1.8379 1.9095 1.5066 -3.1454 -2.0232 0.731 0.7649 -1.3002 -2.4297 -0.4957 -1.4236 1.5782 4.6893 2.1997 2.9245 5.4366 2.947 -0.8365 -0.9628 3.756 3.6261 -0.2189 2.5577 1.092 5.7124 6.3591 5.7671 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 8 8 8 8 8 8 5 6 9 10 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 26 27 28 29 30 31 32 32 33 34 34 35 38 38 39 39 40 41 42 42 43 43 44 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 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 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[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]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-(4-methoxyphenyl)-1-[65-(1-pyrenyliminomethyl)-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>-(4-methoxyphenyl)-1-[65-(pyren-1-yliminomethyl)-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-(4-methoxyphenyl)-1-[65-(pyren-1-yliminomethyl)-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-(4-methoxyphenyl)-1-[65-(pyren-1-yliminomethyl)-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 (4-methoxyphenyl)-[[65-(pyren-1-yliminomethyl)-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]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)97-88-74-66-55-47-40-38-39-41-46(40)59(66)67-56-48(41)45-50-43(39)52-51-42(38)49-44(47)53-60-68-57(49)62(51)72-73-63(52)58(50)69-61-54(45)65(56)77-81-71(61)83-79(69)87(73)96(94)86(72)78(68)82-70(60)80(76(88)64(53)55)90(97)84-85(93(83)99(94,96)92(82)84)91(81)98(95,97)89(77)75(67)74/h2,7-22,25-26H,3-6,23-24H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SFPQFYIUYMZBMI-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%12C5=C5C%13=C%14C%15=C%16C22C33C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%17=C%18C%19=C%20C%21=C%22C(=C%23C%20=C%20C%19=C%19C%17=C%12C%11=C%19C%11=C%20C(=C%236)C9=C%10%11)C7=C(C%16=C8C1=C5%15)C2=C%22C1=C%21C%18=C%13C%14=C31)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%12C5=C5C%13=C%14C%15=C%16C22C33C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%17=C%18C%19=C%20C%21=C%22C(=C%23C%20=C%20C%19=C%19C%17=C%12C%11=C%19C%11=C%20C(=C%236)C9=C%10%11)C7=C(C%16=C8C1=C5%15)C2=C%22C1=C%21C%18=C%13C%14=C31)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