70691054 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 17 17 17 17 12 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 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 1 1 1 -1 2 -1 3 -1 4 -1 5 2 10 1 11 1 12 1 13 1 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 28 28 28 29 30 31 31 32 32 33 33 34 34 35 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 45 46 46 47 47 48 49 50 51 52 53 54 54 54 55 55 55 56 56 56 57 57 57 15 17 58 16 18 59 24 29 25 30 44 45 54 48 49 55 50 51 56 52 53 57 15 16 21 22 23 19 26 20 27 24 31 25 32 38 39 26 60 27 61 33 34 62 63 29 30 37 35 36 40 41 42 43 35 64 36 65 66 67 46 47 44 68 45 69 48 70 49 71 50 72 51 73 74 75 52 76 53 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 89 90 91 92 93 94 95 4.2414 12.2149 12.2149 5.9735 5.1074 3.5467 5.0501 5.0166 6.5519 1.2683 1.1433 8.9739 9.0244 3.2805 2.9792 4.2482 2.9792 5.8521 3.247 6.8532 2.6098 2.0115 4.5496 4.2147 7.1529 2.0115 5.5507 6.8198 5.8521 7.1194 2.5458 7.5601 4.5161 8.0888 5.5172 8.0888 7.5546 2.9168 1.6321 1.5777 2.8125 8.5261 7.301 2.246 0.9614 7.3347 8.5094 0.8765 2.1113 9.233 8.0079 8.0696 9.2443 0.5976 0.442 9.6808 9.7592 4.1667 5.042 1.518 4.1846 1.518 5.9182 4.1486 8.5839 5.8741 8.5822 3.5229 1.4418 1.4123 3.4127 8.6868 6.7021 2.4364 0.3552 6.7428 8.6458 0.2763 2.2767 9.8319 7.8472 7.9333 9.8362 0.1378 0.1818 1.0575 0.884 0.0072 0 9.2422 10.119 10.1193 10.1797 10.2149 9.3388 0.5 4.8296 7.3296 0.5 0 7.6294 6.2599 8.9989 7.6294 3.7016 11.5043 3.8047 11.4001 5.9267 6.8609 5.6253 8.3978 5.6588 9.3655 5.9267 5.185 7.1288 4.6911 9.6334 6.8944 8.1299 4.6911 9.3655 9.6669 8.4313 10.0784 5.2194 10.6011 7.1623 10.6011 8.1634 10.0437 4.2333 5.395 9.8276 11.0422 5.4779 4.2535 3.4916 4.6533 11.0192 9.7464 10.5405 11.7551 4.7705 3.5462 11.6974 10.4246 2.9599 12.2172 3.0974 12.0783 7.6294 6.8798 6.7534 4.1899 8.5054 4.1918 11.1004 6.789 11.1081 8.5389 4.1031 5.9851 9.23 11.1977 6.0767 4.0932 2.9015 4.7835 11.2036 9.1416 10.385 12.3526 4.9308 2.9474 12.3023 10.2403 3.3757 2.5 2.544 12.6519 12.6592 11.7824 2.6591 2.6588 3.5356 11.6227 12.4988 12.534 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 23 28 28 31 31 32 32 37 37 38 39 40 41 42 43 46 47 15 17 16 18 24 29 25 30 44 45 48 49 50 51 52 53 15 16 22 23 19 26 20 27 24 25 38 39 26 27 29 30 40 41 42 43 46 47 44 45 48 49 50 51 52 53 2 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1070 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371F07FC000070020000000000000000000000162C58B002C58B160000000000001FE00001C00100000000C08C11E043EC0B3CD9000A0033467440082802031022008D9203864980820E2C0D1D1842408609000C8C8071080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 magnesium;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin;tetrachloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 magnesium;5,10,15,20-tetrakis(1-methyl-4-pyridin-1-iumyl)-21,22-dihydroporphyrin;tetrachloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 magnesium;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin;tetrachloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 magnesium;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin;tetrachloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 magnesium;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin;tetrachloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 magnesium;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphine;tetrachloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C44H37N8.4ClH.Mg/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;;;;;/h5-28H,1-4H3,(H,45,46,47,48);4*1H;/q+3;;;;;+2/p-3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UKRFXYQVFAFXKG-UHFFFAOYSA-K Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 844.179446 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C44H38Cl4MgN8+2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 844.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C9=CC=[N+](C=C9)C)N3.[Mg+2].[Cl-].[Cl-].[Cl-].[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C9=CC=[N+](C=C9)C)N3.[Mg+2].[Cl-].[Cl-].[Cl-].[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 842.182396 57 0 0 0 0 0 0 0 6 -1