60032705 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 8 8 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 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 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 21 22 23 23 24 25 25 26 26 27 27 28 28 28 29 30 31 31 32 32 33 33 34 35 36 37 37 37 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 49 22 24 9 11 50 10 11 14 22 56 19 24 59 33 38 36 39 10 13 15 12 17 18 14 51 16 16 52 53 20 54 21 55 20 21 57 58 23 26 27 25 31 32 29 60 30 61 29 30 36 62 63 34 64 35 65 34 35 66 67 68 38 40 41 69 42 43 44 70 45 71 46 72 47 73 48 74 48 75 49 76 49 77 78 79 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 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 8.9282 17.9221 13.3385 13.3385 9.7942 17.9221 22.4221 4.5981 12.3923 12.3923 13.9221 14.9221 11.5263 10.6603 11.5263 10.6603 15.4221 15.4221 16.9221 16.4221 16.4221 8.9282 8.0622 18.4221 19.4221 8.0622 7.1962 6.3301 7.1962 6.3301 19.9221 19.9221 21.4221 20.9221 20.9221 5.4641 23.9221 22.9221 3.732 24.4221 24.4221 2.866 3.732 25.4221 25.4221 2 2.866 25.9221 2 13.5311 11.5263 11.5263 10.1233 15.1121 15.1121 9.7942 16.7321 16.7321 18.2321 8.5991 7.1962 7.1962 5.7932 19.6121 19.6121 21.2321 21.2321 5.4641 22.6121 24.1121 24.1121 2.866 4.269 25.7321 25.7321 1.4631 2.866 26.5421 1.4631 -1.201 -2.433 0.1038 -1.5057 0.299 -0.701 -1.567 1.299 -0.201 -1.201 -0.701 -0.701 0.299 -0.201 -1.701 -1.201 0.1651 -1.567 -0.701 0.1651 -1.567 -0.201 0.299 -1.567 -1.567 1.299 -0.201 1.299 1.799 0.299 -0.701 -2.433 -1.567 -0.701 -2.433 1.799 -2.433 -2.433 1.799 -3.299 -1.567 1.299 2.799 -3.299 -1.567 1.799 3.299 -2.433 2.799 0.6931 0.919 -2.321 -1.511 0.702 -2.1039 0.919 0.702 -2.1039 -0.164 1.609 -0.821 2.419 -0.011 -0.164 -2.97 -0.164 -2.97 2.419 -2.97 -3.836 -1.03 0.679 3.109 -3.836 -1.03 1.489 3.919 -2.433 3.109 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 3 3 4 4 9 9 10 12 12 13 14 15 17 18 19 19 23 23 25 25 26 27 28 28 31 32 33 33 37 37 39 39 40 41 42 43 44 45 46 47 9 11 10 11 10 13 15 17 18 14 16 16 20 21 20 21 26 27 31 32 29 30 29 30 34 35 34 35 40 41 42 43 44 45 46 47 48 48 49 49 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1110 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07FB0000000000000000000000000000001600000003060C183000000005801F400001E00100000000C08C19F0431D0B6C99000A8033773740082802DA512A00999213074D88868B2C0DDD1942508689402C8C9A71889009E48008000040000209001000008000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-[[4-(benzylideneamino)benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-(phenyliminomethyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-[[oxo-[4-[(phenylmethylene)amino]phenyl]methyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-(phenyliminomethyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-[4-[[4-(benzylideneamino)benzoyl]amino]phenyl]-3<I>H</I>-benzimidazol-5-yl]-4-(phenyliminomethyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-[[4-(benzylideneamino)benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-(phenyliminomethyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(phenyliminomethyl)-N-[2-[4-[[4-[(phenylmethylidene)amino]phenyl]carbonylamino]phenyl]-3H-benzimidazol-5-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-[[4-(benzalamino)benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-(phenyliminomethyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C41H30N6O2/c48-40(32-17-19-34(20-18-32)43-26-28-7-3-1-4-8-28)44-35-21-15-30(16-22-35)39-46-37-24-23-36(25-38(37)47-39)45-41(49)31-13-11-29(12-14-31)27-42-33-9-5-2-6-10-33/h1-27H,(H,44,48)(H,45,49)(H,46,47) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SVZNJJRTAZSXLA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 638.24302422 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C41H30N6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 638.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C4=NC5=C(N4)C=C(C=C5)NC(=O)C6=CC=C(C=C6)C=NC7=CC=CC=C7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C4=NC5=C(N4)C=C(C=C5)NC(=O)C6=CC=C(C=C6)C=NC7=CC=CC=C7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 638.24302422 49 0 0 0 0 0 0 0 1 -1