2724251 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 26 26 26 26 26 26 26 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 2 2 2 3 2 4 3 5 3 6 3 7 3 26 -1 27 -1 28 -1 29 -1 30 -1 31 -1 32 -1 33 -1 34 -1 35 -1 36 -1 37 -1 38 -1 39 -1 40 -1 41 -1 42 -1 43 -1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5.4641 8.0622 8.9282 6.3301 3.6133 5.3301 7.2698 4.5981 6.3301 4.5981 3.732 6.3301 4.4641 7.1962 7.0226 9.7942 7.0622 9.9867 5.4641 7.5622 2 10.6603 5.5894 10.6603 7.9282 5.4641 6.3301 4.5981 4.5981 6.3301 5.4641 7.1962 7.1962 8.9282 7.5622 9.0019 5.4641 8.0622 2.866 9.7942 6.3301 9.7942 8.4282 -0.116 1.384 -0.116 -2.616 -0.7897 2.3839 0.042 1.384 1.384 -1.616 -0.116 -1.616 -1.116 -3.116 1.8688 2.384 3.116 1.2156 -3.116 -0.482 -0.116 -1.116 1.7122 0.884 -1.8481 0.884 0.384 -0.616 0.384 -0.616 -1.116 -2.116 0.884 1.884 2.25 1.042 -2.116 0.384 0.384 -0.616 2.384 0.384 -0.9821 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 127 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 36 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371007BC0000000002000000000000000000000000000000000000000000000000000000004000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetraferric;triferrous;octadecacyanide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 iron(2+);iron(3+);octadecacyanide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 iron(2+);iron(3+);octadecacyanide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 iron(2+);iron(3+);octadecacyanide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 iron(2+);iron(3+);octadecacyanide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetraferric;triferrous;octadecacyanide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/18CN.7Fe/c18*1-2;;;;;;;/q18*-1;3*+2;4*+3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DCYOBGZUOMKFPA-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 859.59988 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18Fe7N18 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 859.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2].[Fe+2].[Fe+2].[Fe+3].[Fe+3].[Fe+3].[Fe+3] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2].[Fe+2].[Fe+2].[Fe+3].[Fe+3].[Fe+3].[Fe+3] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 428 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 859.59988 43 0 0 0 0 0 0 0 25 -1