9281 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 17 17 8 8 8 8 8 8 7 7 7 7 7 7 7 7 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 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 -1 5 -1 6 -1 9 1 10 1 17 1 18 1 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 16 17 18 19 19 19 20 20 21 21 22 22 23 24 25 26 27 27 28 28 29 30 31 31 32 32 33 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 47 47 48 48 49 49 50 50 51 51 51 52 52 52 53 53 54 54 55 55 56 56 57 58 23 51 24 52 17 18 17 18 11 13 21 12 14 22 15 31 16 32 33 34 33 34 45 46 20 25 27 26 28 23 29 24 30 25 26 59 60 29 61 30 62 63 64 37 39 38 40 35 36 47 49 48 50 41 65 42 66 43 67 44 68 45 69 46 70 45 71 46 72 53 73 54 74 55 75 56 76 77 78 79 80 81 82 57 83 58 84 57 85 58 86 87 88 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 0 2.5 8.6243 12.0884 15.7128 5 15.1775 5.5352 10.3564 10.3564 11.1654 9.5474 9.5474 11.1654 10.8564 9.8564 14.9696 5.7431 10.3564 10.3564 10.3564 10.3564 9.4904 11.2224 9.4904 11.2224 11.2224 9.4904 11.2224 9.4904 12.1165 8.5963 9.8564 10.8564 9.2686 11.4442 12.8596 8.3884 12.3244 7.8532 13.8107 7.4374 13.2754 6.9021 14.0186 6.6942 9.6753 11.0374 8.2741 12.4387 7.7583 12.9545 9.0876 11.6252 7.6863 13.0265 8.093 12.6197 8.9534 11.7593 11.7593 8.9534 11.7593 8.9534 12.7307 8.8492 11.8636 7.9821 14.2714 7.3084 13.4043 6.4414 10.2919 10.4208 8.0219 12.6909 7.4483 7.2214 8.0683 13.2645 13.4914 12.6445 9.3397 11.373 7.0697 13.6431 7.7286 12.9842 7.8868 7.8868 10.6368 5.6368 11.6577 4.616 10.0104 6.2632 11.6368 4.6368 12.2246 4.049 12.2246 4.049 13.1757 3.098 10.9885 5.2851 8.6368 7.6368 10.6368 5.6368 10.1368 6.1368 9.1368 7.1368 9.1368 7.1368 10.1368 6.1368 11.9156 4.3581 13.1757 3.098 13.9847 2.289 12.5847 5.3362 10.9374 3.6889 12.2757 5.6452 10.6284 3.9979 11.2976 4.9761 14.8982 1.3754 13.8801 2.3935 10.1368 6.1368 15.7072 0.5664 14.6892 1.5845 15.6027 0.6709 8.8268 7.4468 8.8268 7.4468 10.4468 5.8268 13.1912 5.7511 10.5226 3.0825 12.6906 6.2517 10.022 3.5831 14.963 1.3106 13.3138 2.9599 10.6738 9.8268 9.5999 5.5999 6.4468 6.6738 16.2736 0 14.6244 1.6493 16.1043 0.1693 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 12 13 14 15 16 19 19 20 20 21 21 22 22 23 24 27 28 31 31 32 32 35 35 36 36 37 38 39 40 41 42 43 44 47 48 49 50 53 54 55 56 11 13 12 14 15 16 33 34 33 34 25 27 26 28 23 29 24 30 25 26 29 30 37 39 38 40 47 49 48 50 41 42 43 44 45 46 45 46 53 54 55 56 57 58 57 58 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1180 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07FF800060000000000000000000000000162C000003060C183000000000001F400001E000C0000000C0C819B0233D684104400A30226626300920C022022003C8820276C9A0E26A284B19B81302064C81108E80790C0F00E88008100000010001001020000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-methoxy-4-[3-methoxy-4-[3-(4-nitrophenyl)-5-phenyl-tetrazol-2-ium-2-yl]phenyl]phenyl]-3-(4-nitrophenyl)-5-phenyl-tetrazol-2-ium;dichloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-methoxy-4-[3-methoxy-4-[3-(4-nitrophenyl)-5-phenyl-2-tetrazol-2-iumyl]phenyl]phenyl]-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;dichloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-methoxy-4-[3-methoxy-4-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]phenyl]phenyl]-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;dichloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-methoxy-4-[3-methoxy-4-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]phenyl]phenyl]-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;dichloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-methoxy-4-[3-methoxy-4-[3-(4-nitrophenyl)-5-phenyl-1,2,3,4-tetrazol-2-ium-2-yl]phenyl]phenyl]-3-(4-nitrophenyl)-5-phenyl-1,2,3,4-tetrazol-2-ium;dichloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-methoxy-4-[3-methoxy-4-[3-(4-nitrophenyl)-5-phenyl-tetrazol-2-ium-2-yl]phenyl]phenyl]-3-(4-nitrophenyl)-5-phenyl-tetrazol-2-ium;dichloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H30N10O6.2ClH/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54;;/h3-26H,1-2H3;2*1H/q+2;;/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FSVCQIDHPKZJSO-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 816.1726841 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H30Cl2N10O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 817.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=CC=C8.[Cl-].[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=CC=C8.[Cl-].[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 179 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 816.1726841 58 0 0 0 0 0 0 0 3 -1