76900141 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 44 16 15 9 9 9 9 9 9 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 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 2 3 -1 2 2 3 3 3 3 3 3 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 23 23 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 34 35 35 36 37 37 38 38 39 39 40 41 41 42 42 43 43 44 44 45 46 46 47 47 48 49 34 45 4 5 6 7 8 9 17 23 18 24 21 31 22 32 24 33 35 48 36 49 18 19 20 21 25 22 26 22 24 27 29 50 30 51 28 52 33 34 31 53 32 54 55 56 57 41 36 37 38 39 42 40 43 40 58 59 44 60 46 61 47 62 45 63 64 48 65 49 66 67 68 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 2 1 2 1 1 1 2 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 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 2.5052 9.8711 10.8183 11.6844 9.9523 9.9523 10.8183 10.8183 11.6844 10.8727 9.0806 12.6166 10.8727 8.1247 1.4418 3.1857 10.8567 9.9906 11.7227 9.9906 11.7227 10.8567 9.9747 9.0726 12.6166 9.0806 9.9914 9.056 13.5227 9.0726 13.5227 9.9747 8.1164 9.0599 2.3358 3.2018 2.3358 4.0678 3.2018 4.0678 8.2531 1.4418 4.9778 8.5658 9.5658 0.5357 4.9858 0.5357 4.0838 12.6095 8.5473 10.5319 14.0584 8.5345 14.0584 9.9771 7.5782 3.2018 4.6047 7.6627 1.449 5.5111 8.2033 9.9321 0 5.524 0 4.0814 3.5397 1.4591 13.4911 13.9911 12.9911 13.9911 12.4911 14.4911 12.9911 5.2061 6.2408 8.2823 9.2891 4.6712 8.7968 9.8037 6.2476 6.7476 6.7476 7.7476 7.7476 8.2476 4.6783 5.1992 6.2129 8.2544 3.5935 3.0437 6.7268 9.296 7.7684 9.8168 3.5862 2.0438 8.2622 8.7622 7.2622 8.2622 6.7622 7.2622 1.4528 6.7275 8.769 0.503 0.5068 7.2414 9.8106 8.283 10.3314 5.593 7.9382 3.2897 6.4147 9.604 8.0805 10.4368 3.2783 6.1422 6.9522 1.6422 6.1076 8.4528 0 0.0067 6.9293 10.1186 8.5951 10.9514 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 2 2 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 23 23 25 26 27 28 29 30 34 35 35 36 37 37 38 38 39 41 42 43 44 46 47 34 45 17 23 18 24 21 31 22 32 24 33 35 48 36 49 18 19 20 21 25 22 26 22 24 27 29 30 28 33 31 32 41 36 37 38 39 42 40 43 40 44 46 47 45 48 49 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 792 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07F81C24000000000200000000000000001200000003C78B162C000000000B1FE00001C04000008000C08C55F04BDF1FE081008A403366764008380AD311AB049D8383874988868E2E0D9D1942408688002E8C8271080C00E40008040040200208001008008040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,10-phenanthroline;ruthenium(2+);19-(2-thienyl)-6,9,15,17,22-pentazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene;hexafluorophosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,10-phenanthroline;ruthenium(2+);19-thiophen-2-yl-6,9,15,17,22-pentazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene;hexafluorophosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,10-phenanthroline;ruthenium(2+);19-thiophen-2-yl-6,9,15,17,22-pentazapentacyclo[12.8.0.0<SUP>2,7</SUP>.0<SUP>8,13</SUP>.0<SUP>16,21</SUP>]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene;hexafluorophosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,10-phenanthroline;ruthenium(2+);19-thiophen-2-yl-6,9,15,17,22-pentazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene;hexafluorophosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,10-phenanthroline;ruthenium(2+);19-thiophen-2-yl-6,9,15,17,22-pentazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene;hexafluorophosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,10-phenanthroline;ruthenium(2+);19-(2-thienyl)-6,9,15,17,22-pentazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene;hexafluorophosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H11N5S.C12H8N2.F6P.Ru/c1-4-13-17(22-7-1)18-14(5-2-8-23-18)20-19(13)25-15-10-12(11-24-21(15)26-20)16-6-3-9-27-16;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-7(2,3,4,5)6;/h1-11H;1-8H;;/q;;-1;+2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZHMRWBJZJAKDHK-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 792.010786 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H19F6N7PRuS+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 791.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C4=NC5=C(C=C(C=N5)C6=CC=CS6)N=C24)N=C1.F[P-](F)(F)(F)(F)F.[Ru+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C4=NC5=C(C=C(C=N5)C6=CC=CS6)N=C24)N=C1.F[P-](F)(F)(F)(F)F.[Ru+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 792.010786 49 0 0 0 0 0 0 0 4 -1