49561 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 16 16 16 16 8 8 8 8 8 8 8 8 8 8 8 8 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 2 2 2 2 3 3 3 3 4 4 4 4 5 6 7 14 17 17 17 18 18 18 19 19 20 20 21 21 21 22 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 34 35 35 35 36 37 38 38 39 39 40 40 41 41 42 42 43 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 53 54 54 55 55 56 56 57 57 58 59 60 61 62 62 63 64 5 8 9 51 6 10 11 56 7 12 13 57 14 15 16 62 91 92 93 94 22 24 65 23 25 66 31 36 32 37 22 23 28 29 30 26 33 27 34 31 38 32 39 45 46 33 67 34 68 40 41 69 70 36 37 42 43 44 47 48 49 50 43 71 44 72 54 55 73 74 52 75 53 76 58 77 59 78 60 79 61 80 52 53 81 82 63 83 64 84 58 59 60 61 85 86 87 88 63 64 89 90 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 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 12.5402 12.6187 3.457 3.3014 13.247 13.3535 2.7863 11.8328 13.2475 11.9405 13.2969 2.7153 4.1988 2.6002 2.5885 4.0143 9.4113 7.9096 7.8761 6.4061 9.7127 10.0124 8.7115 9.9789 7.1076 9.6792 6.1399 10.4195 10.9482 8.4101 8.7115 5.8386 10.9482 7.409 6.1064 7.0741 5.8386 10.4141 5.4692 8.3767 4.8709 5.4052 7.3755 4.8709 10.1604 11.3856 10.1942 11.3688 5.7762 4.4915 11.8333 10.8673 12.0924 4.4372 5.672 11.8838 4.1278 10.929 12.1037 5.1055 3.8208 4.0027 3.7359 4.9707 8.7917 7.9014 11.4433 8.7776 11.4416 7.044 8.7335 4.3774 7.008 4.3774 9.5615 11.5462 9.6022 11.5052 6.3824 4.3012 10.7066 12.6914 4.2718 6.2721 10.7927 12.6957 5.2958 3.2146 3.1357 5.1361 13.0864 13.2172 2.1801 2 -4.4789 4.5021 -4.6164 4.6409 -5.1863 5.1803 -5.3581 -5.1858 -3.772 5.2369 3.7672 -3.9457 -5.2871 5.3538 3.9396 5.3421 0.0531 -1.3164 1.4226 0.0531 -1.6496 -0.6819 -1.9174 0.855 -1.9509 1.7892 -1.6496 -2.3569 -0.414 -2.8851 2.0906 -0.7154 0.5872 -2.8851 1.7892 2.0571 0.8215 2.4674 -2.3913 3.0248 -0.4475 2.5021 3.0248 0.5537 -3.3228 -2.0984 3.443 2.1701 -3.343 -2.1813 -3.7716 -4.0301 -2.8058 2.2513 3.4659 3.8238 -3.8747 4.1212 2.8483 -4.0847 -2.923 3.928 2.9642 4.1788 0.0315 -0.6965 -0.7873 -3.3845 0.9627 -3.3863 3.5318 -0.8229 3.5241 0.9291 -3.483 -1.4996 3.6273 1.5653 -3.4732 -1.5912 -4.6289 -2.6455 1.6538 3.6214 4.726 2.664 -4.6748 -2.7928 2.8087 4.7764 -5.7851 5.7851 -5.2279 5.1983 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 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 27 28 28 29 30 35 35 38 38 39 39 42 42 45 46 47 48 49 50 51 51 54 55 56 56 57 57 62 62 22 24 23 25 31 36 32 37 22 23 29 30 26 33 27 34 31 32 45 46 33 34 36 37 47 48 49 50 54 55 52 53 58 59 60 61 52 53 63 64 58 59 60 61 63 64 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1960 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07FBC00700000000000000000000000000162C58B003060C180000000000001FE00001C04100800000C08815E0030C1B2C99082A00324624470C280602102200899383064980820E2C0D1D1842408609000C8C8071080C00E90000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[10,15,20-tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[10,15,20-tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[10,15,20-tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[10,15,20-tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[10,15,20-tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[10,15,20-tris(4-sulfophenyl)-21,24-dihydroporphin-5-yl]besylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C44H30N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45-46H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YAVMDSYMZGJNES-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 934.07430710 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C44H30N4O12S4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 935.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)O)C8=CC=C(C=C8)S(=O)(=O)O)C9=CC=C(C=C9)S(=O)(=O)O)N3)S(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)O)C8=CC=C(C=C8)S(=O)(=O)O)C9=CC=C(C=C9)S(=O)(=O)O)N3)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 308 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 934.07430710 64 0 0 0 0 0 0 0 1 -1