824226 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 10 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 7 13 28 9 12 29 10 13 9 14 20 39 40 26 41 42 10 11 9 11 15 16 27 14 18 17 19 16 30 31 22 23 20 32 21 33 21 34 24 35 25 36 26 37 26 38 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 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 9.9292 5.4771 9.9292 6.2818 2.31 14.5128 8.983 7.2509 6.3849 8.983 8.1169 4.81 10.5128 5.31 7.2509 8.1169 11.5128 3.81 4.81 3.31 3.81 12.0128 12.0128 13.0128 13.0128 13.5128 8.1169 10.1218 5.3492 6.714 8.1169 3.5 5.12 3.5 11.7028 11.7028 13.3228 13.3228 2 2 14.8228 14.8228 -0.2272 -0.4371 -1.8367 0.9567 1.166 -1.032 -0.532 -0.532 -0.032 -1.532 -0.032 0.2999 -1.032 1.166 -1.532 -2.032 -1.032 0.2999 2.032 1.166 2.032 -1.898 -0.166 -1.898 -0.166 -1.032 0.588 0.3621 -1.0438 -1.842 -2.652 -0.237 2.5689 2.5689 -2.4349 0.371 -2.4349 0.371 1.7029 0.629 -1.5689 -0.495 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 1 1 2 2 3 3 4 4 7 7 8 8 10 12 12 14 15 17 17 18 19 20 22 23 24 25 7 13 9 12 10 13 9 14 10 11 11 15 16 14 18 19 16 22 23 20 21 21 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 493 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B8000000000000000000000000000000162C000003060C000000000005801FE00001C00100000000C08811F0031D0B6C99000A0032662640082802DA112A00999203074988868A2C0D9D1942408689002C8C8271080000E08008040040000201001008008000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(4-aminophenyl)-3<I>H</I>-benzimidazol-5-yl]-3<I>H</I>-benzimidazol-5-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[6-(6-amino-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H16N6/c21-13-4-1-11(2-5-13)19-23-15-7-3-12(9-17(15)25-19)20-24-16-8-6-14(22)10-18(16)26-20/h1-10H,21-22H2,(H,23,25)(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PAGZCEHLFCJSPV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.14364454 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H16N6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.14364454 26 0 0 0 0 0 0 0 1 -1