16761114 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 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 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 18 18 19 19 20 22 22 23 23 25 26 26 27 27 28 28 29 29 30 31 32 32 33 34 34 35 35 36 36 37 37 38 38 39 40 40 41 41 42 43 44 44 45 45 46 46 47 48 48 49 50 50 51 51 52 52 53 53 54 54 55 55 56 57 16 17 21 24 16 17 22 21 24 27 28 33 65 31 33 10 11 16 17 20 15 26 13 14 21 24 25 18 29 19 32 23 37 20 35 58 30 34 25 38 59 45 46 40 41 30 31 50 51 60 39 44 61 36 39 62 47 63 42 43 48 64 49 66 67 42 68 43 69 70 71 47 72 52 73 53 74 75 49 76 77 54 78 55 79 56 80 56 81 57 82 57 83 84 85 2 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 2 1 2 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 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 6.7889 6.7889 15.7149 13.9596 7.0619 14.6009 10.229 11.0337 5.5321 5.5321 4.666 16.1757 15.6757 17.1757 3.8 6.4783 6.4783 17.6757 3.8 4.666 15.5086 8.0619 17.1757 14.7039 16.1757 4.666 13.7348 9.5619 17.6757 8.5619 10.0619 2.9061 11.1368 8.5619 2.9061 12.0028 18.7172 17.6826 9.5619 12.8688 13.7348 12.0028 12.8688 2 3.8 5.5321 2 19.245 18.7242 18.6757 17.1757 3.8 5.5321 19.1757 17.6757 4.666 18.6757 4.666 15.8657 8.2519 2.9132 8.2519 2.9132 19.021 10.1011 17.3664 9.8719 12.8688 14.2718 11.4658 12.8688 1.4643 3.2631 6.069 1.4643 19.865 19.0321 18.9857 16.5557 3.2631 6.069 19.7957 17.3657 4.666 18.9857 2.8452 -0.6653 -0.7244 -3.7645 1.09 -2.108 -0.5131 0.8808 1.59 0.59 2.09 -2.4399 -3.3059 -2.4399 1.59 1.8947 0.2852 -3.3059 0.59 0.09 -1.7029 1.09 -4.1719 -3.0967 -4.1719 3.09 -1.608 0.2239 -1.5738 0.2239 1.09 2.1246 -0.108 1.956 0.0553 -0.608 -3.2898 -5.0819 1.956 -2.108 -0.608 -1.608 -0.108 1.6108 3.59 3.59 0.5691 -4.1879 -5.09 -1.5738 -0.7078 4.59 4.59 -0.7078 0.1582 5.09 0.1582 -0.53 -4.7089 -0.313 2.7446 2.4929 -0.5647 -2.7494 -1.1198 -5.6152 2.4929 -2.728 -0.298 -1.918 0.512 1.9228 3.28 3.28 0.2571 -4.1855 -5.6281 -2.1108 -0.7078 4.9 4.9 -0.7078 0.6951 5.71 0.6951 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 7 7 8 8 9 9 10 11 12 12 13 14 15 15 18 18 19 19 22 22 23 23 26 26 27 27 28 28 29 29 31 32 34 35 36 36 37 38 40 41 44 45 46 48 50 51 52 53 54 55 28 33 31 33 10 11 20 15 13 14 25 18 19 32 23 37 20 35 30 34 25 38 45 46 40 41 30 31 50 51 39 44 39 47 42 43 48 49 42 43 47 52 53 49 54 55 56 56 57 57 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1550 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07FB800000000000000000000000000000162C580003060C1830000000058C1F400001E00100000000C08819F0031D0F7C99000A8032772740082802DA512A00999213074D88868B2C0DDD1942508689422C8C9A71D88C08EC8008200041000209001040008200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[6-(1,3-dioxo-4-phenyl-benzo[f]isoindol-2-yl)-1H-benzimidazol-2-yl]phenyl]-4-phenyl-benzo[f]isoindole-1,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[6-(1,3-dioxo-4-phenyl-2-benzo[f]isoindolyl)-1H-benzimidazol-2-yl]phenyl]-4-phenylbenzo[f]isoindole-1,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[6-(1,3-dioxo-4-phenylbenzo[f]isoindol-2-yl)-1<I>H</I>-benzimidazol-2-yl]phenyl]-4-phenylbenzo[f]isoindole-1,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[6-(1,3-dioxo-4-phenylbenzo[f]isoindol-2-yl)-1H-benzimidazol-2-yl]phenyl]-4-phenylbenzo[f]isoindole-1,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[6-[1,3-bis(oxidanylidene)-4-phenyl-benzo[f]isoindol-2-yl]-1H-benzimidazol-2-yl]phenyl]-4-phenyl-benzo[f]isoindole-1,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[6-(1,3-diketo-4-phenyl-benz[f]isoindol-2-yl)-1H-benzimidazol-2-yl]phenyl]-4-phenyl-benz[f]isoindole-1,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C49H28N4O4/c54-46-37-25-31-15-7-9-17-35(31)41(28-11-3-1-4-12-28)43(37)48(56)52(46)33-21-19-30(20-22-33)45-50-39-24-23-34(27-40(39)51-45)53-47(55)38-26-32-16-8-10-18-36(32)42(44(38)49(53)57)29-13-5-2-6-14-29/h1-27H,(H,50,51) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QPYAKTGBYPXTNC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 10 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 736.21105539 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C49H28N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 736.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=C3C(=CC4=CC=CC=C42)C(=O)N(C3=O)C5=CC=C(C=C5)C6=NC7=C(N6)C=C(C=C7)N8C(=O)C9=CC1=CC=CC=C1C(=C9C8=O)C1=CC=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=C3C(=CC4=CC=CC=C42)C(=O)N(C3=O)C5=CC=C(C=C5)C6=NC7=C(N6)C=C(C=C7)N8C(=O)C9=CC1=CC=CC=C1C(=C9C8=O)C1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 103 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 736.21105539 57 0 0 0 0 0 0 0 1 -1