182606 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 26 26 26 26 26 26 26 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 3 2 3 3 3 4 3 5 2 6 2 7 2 40 -1 41 -1 42 -1 43 -1 44 -1 45 -1 46 -1 47 -1 48 -1 49 -1 50 -1 51 -1 52 -1 53 -1 54 -1 55 -1 56 -1 57 -1 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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 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 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 12.6603 18.1244 1.732 7.1962 1.732 7.1962 12.6603 1.732 1.732 7.1962 12.6603 18.1244 22.3933 7.1962 12.6603 22.3933 18.1244 22.3933 22.3933 12.6603 18.1244 8.9282 12.6603 10.9282 14.3923 19.8564 5.4641 8.9282 1.732 0 16.3923 18.1244 3.4641 0 10.9282 3.4641 5.4641 14.3923 7.1962 8.0622 12.6603 11.7942 13.5263 18.9904 6.3301 8.0622 1.732 0.866 17.2583 18.1244 2.5981 0.866 11.7942 2.5981 6.3301 13.5263 7.1962 2.269 1.1951 2.269 1.1951 7.7331 6.6592 13.1972 12.1233 18.6613 17.5874 22.9303 21.8564 7.7331 6.6592 13.1972 12.1233 22.9303 21.8564 18.6613 17.5874 22.9303 21.8564 22.9303 21.8564 13.1972 12.1233 18.6613 17.5874 2 3.5 3.25 3.25 6.25 6.25 5 11.75 9.25 9.25 8 6.5 2.75 11.75 10.5 5.25 11.5 7.75 10.25 13 9 7.25 0 3 3 4.5 4.25 4.25 1.25 4.25 4.5 1.5 7.25 7.25 6 4.25 7.25 6 1.25 6.75 1 2.5 2.5 4 3.75 3.75 2.25 3.75 4 2.5 6.75 6.75 5.5 3.75 6.75 5.5 2.25 12.06 12.06 9.56 9.56 9.56 9.56 8.31 8.31 6.81 6.81 3.06 3.06 12.06 12.06 10.81 10.81 5.56 5.56 11.81 11.81 8.06 8.06 10.56 10.56 13.31 13.31 9.31 9.31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 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 00000371E07BFC000000002000000000000000000000000000000000000000000000000000000004000008000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetraferric;triferrous;octadecacyanide;tetradecahydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 iron(2+);iron(3+);octadecacyanide;tetradecahydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 iron(2+);iron(3+);octadecacyanide;tetradecahydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 iron(2+);iron(3+);octadecacyanide;tetradecahydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 iron(2+);iron(3+);octadecacyanide;tetradecahydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetraferric;triferrous;octadecacyanide;tetradecahydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/18CN.7Fe.14H2O/c18*1-2;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;;;;;;;;;;;;;;14*1H2/q18*-1;3*+2;4*+3;;;;;;;;;;;;;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QCXXVLLZJRBDNI-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1111.74779 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H28Fe7N18O14 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1111.4 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.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[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.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[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 2021.10.14 442 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1111.74779 57 0 0 0 0 0 0 0 39 -1