2832141 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 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 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 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 14 15 16 17 17 18 19 19 20 20 21 22 22 23 24 24 24 25 25 26 26 27 27 28 28 30 30 31 31 31 32 33 34 34 35 35 36 36 38 38 39 39 40 40 41 42 42 43 43 44 44 45 45 46 47 47 48 49 49 50 29 37 11 12 52 10 16 53 11 15 13 16 21 29 59 28 37 64 11 14 17 13 14 15 19 18 51 22 20 18 54 55 21 56 25 26 23 23 57 58 27 29 36 32 60 33 61 30 38 32 33 39 42 34 35 43 62 63 37 40 44 45 41 65 47 66 41 67 46 68 70 48 69 49 71 46 72 50 73 74 48 75 76 50 77 78 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 2 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 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 9.462 3.8 6.127 6.3368 7.5208 4.7273 7.73 5.5321 6.0321 6.0321 6.5321 6.864 5.0321 6.5321 7.73 5.5321 5.0321 4.5321 6.864 5.5321 7.73 8.596 8.596 8.596 4.666 6.3981 9.462 5.5321 8.596 9.462 3.8 4.666 6.3981 4.666 3.8 7.73 4.666 10.356 8.596 5.5321 7.73 10.356 2.9061 4.666 2.9061 5.5321 11.262 11.262 2 2 7.1521 5.5203 6.9261 4.7221 3.9121 6.327 9.1329 9.1329 7.193 4.1291 6.935 4.1291 6.935 6.069 7.193 10.3488 8.596 6.069 10.3488 7.193 2.9132 4.666 2.9132 6.069 11.7978 11.7978 1.4643 1.4643 6.1014 -6.1014 2.9343 -1.5178 2.1296 -1.5178 6.1014 -6.1014 1.1605 -0.5716 2.0265 3.6014 -0.5716 0.2945 3.1014 -2.1014 1.1605 0.2945 4.6014 -3.1014 5.1014 3.6014 4.6014 7.6014 -3.6014 -3.6014 8.1014 -5.1014 6.6014 9.1014 -8.1014 -4.6014 -4.6014 -7.6014 -9.1014 8.1014 -6.6014 7.5667 9.6014 -8.1014 9.1014 9.636 -7.5667 -9.6014 -9.636 -9.1014 8.0806 9.1222 -8.0806 -9.1222 0.2945 3.0622 -1.7104 1.6974 0.2945 4.9114 3.2914 4.9114 6.4114 -3.2914 -3.2914 -4.9114 -4.9114 -6.4114 7.7914 6.9468 10.2214 -7.7914 10.256 9.4114 -6.9468 -10.2214 -10.256 -9.4114 7.7685 9.4343 -7.7685 -9.4343 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 3 3 4 4 5 5 6 6 9 9 10 10 12 12 13 15 17 19 20 20 21 22 24 24 25 26 27 27 28 28 30 30 31 31 31 34 35 35 36 38 39 40 42 43 44 45 47 49 11 12 10 16 11 15 13 16 14 17 13 14 15 19 18 22 18 21 25 26 23 23 27 36 32 33 30 38 32 33 39 42 34 35 43 40 44 45 41 47 41 46 48 49 46 50 48 50 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1190 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07FB000000000000000000000000000000162C000003060C1830000000058C1FE00001E00100000000C08819F0031D0F6C99000A8032772740082802DA512A00999213074D88868B2C0DDD1942508689402C8C9A71888C08E88008240041000201001048008200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[6-[6-(naphthalene-1-carbonylamino)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenyl]naphthalene-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[6-[6-[[1-naphthalenyl(oxo)methyl]amino]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenyl]-1-naphthalenecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-[6-[6-(naphthalene-1-carbonylamino)-1<I>H</I>-benzimidazol-2-yl]-1<I>H</I>-benzimidazol-2-yl]phenyl]naphthalene-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[6-[6-(naphthalene-1-carbonylamino)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenyl]naphthalene-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[6-[6-(naphthalen-1-ylcarbonylamino)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenyl]naphthalene-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[6-[6-(1-naphthoylamino)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenyl]-1-naphthamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C42H28N6O2/c49-41(33-13-5-9-25-7-1-3-11-31(25)33)43-29-18-15-27(16-19-29)39-45-35-21-17-28(23-37(35)47-39)40-46-36-22-20-30(24-38(36)48-40)44-42(50)34-14-6-10-26-8-2-4-12-32(26)34/h1-24H,(H,43,49)(H,44,50)(H,45,47)(H,46,48) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 URJYYOVOLLMEFS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 8.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 648.22737416 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C42H28N6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 648.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C=CC=C2C(=O)NC3=CC=C(C=C3)C4=NC5=C(N4)C=C(C=C5)C6=NC7=C(N6)C=C(C=C7)NC(=O)C8=CC=CC9=CC=CC=C98 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C=CC=C2C(=O)NC3=CC=C(C=C3)C4=NC5=C(N4)C=C(C=C5)C6=NC7=C(N6)C=C(C=C7)NC(=O)C8=CC=CC9=CC=CC=C98 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 116 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 648.22737416 50 0 0 0 0 0 0 0 1 -1