76673162 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 77 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 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 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 39 40 41 42 43 8 38 9 39 10 40 11 41 12 42 13 43 9 14 15 11 16 17 13 18 19 20 26 21 27 22 28 23 29 24 30 25 31 21 44 45 23 46 47 25 48 49 32 50 33 51 34 52 35 53 36 54 37 55 38 56 39 57 40 58 41 59 42 60 43 61 62 63 64 65 66 67 1 2 1 2 1 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 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 10.0815 1.4418 3.1857 10.7617 9.0178 10.7617 9.0178 2.3358 3.2018 10.7778 9.9117 10.7778 9.9117 2.3358 4.0678 11.6438 9.9117 11.6438 9.9117 3.2018 4.0678 11.6438 10.7778 11.6438 10.7778 1.4418 4.9778 12.5538 9.0178 12.5538 9.0178 0.5357 4.9858 12.5618 8.1117 12.5618 8.1117 0.5357 4.0838 11.6597 8.1117 11.6597 8.1117 3.2018 4.6047 12.1807 10.7778 12.1807 10.7778 1.449 5.5111 13.0871 9.025 13.0871 9.025 0 5.524 13.0999 7.576 13.0999 7.576 0 4.0814 11.6574 7.576 11.6574 7.576 0 7.4198 8.4266 13.1571 12.1502 6.2612 5.2543 6.8851 7.3851 12.1156 11.6156 5.2197 4.7197 5.8851 6.8851 11.6156 10.6156 4.7197 3.7197 5.3851 5.8851 10.6156 10.1156 3.7197 3.2197 5.3504 7.392 12.1224 10.0809 5.2265 3.185 5.8643 8.4336 13.164 10.5948 6.2681 3.6988 6.9059 8.9544 13.6848 11.6364 6.7889 4.7405 4.7651 5.5751 10.3056 9.4956 3.4097 2.5997 4.7305 7.0758 11.8062 9.461 4.9103 2.565 5.5522 8.7415 13.472 10.2827 6.576 3.3868 7.218 9.5744 14.3048 11.9485 7.4089 5.0526 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 22 24 26 27 28 29 30 31 32 33 34 35 36 37 8 38 9 39 10 40 11 41 12 42 13 43 9 14 15 11 16 17 13 18 19 20 26 21 27 22 28 23 29 24 30 25 31 21 23 25 32 33 34 35 36 37 38 39 40 41 42 43 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 183 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371E07F80000000000000000008000000000000000000003C78F162C000000000B1FE00001C00000000000C08C11E043CC0F2081000A0033467440082802431122008D8203874980860E2C09191942008608000C8C8071080C00E40000040000200208000008000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 iridium;1,10-phenanthroline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 iridium;1,10-phenanthroline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 iridium;1,10-phenanthroline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 iridium;1,10-phenanthroline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 iridium;1,10-phenanthroline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 iridium;1,10-phenanthroline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/3C12H8N2.Ir/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QXLWIYASPQNWRA-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 733.16917 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H24IrN6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 732.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Ir] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Ir] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 733.16917 43 0 0 0 0 0 0 0 4 -1