57894308 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 77 8 8 8 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 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 6 -1 8 -1 1 1 1 1 2 3 3 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 23 23 24 25 25 26 26 27 27 27 28 28 28 29 30 30 31 32 33 33 34 34 34 35 35 2 5 6 8 12 29 32 32 10 15 11 13 20 27 28 9 14 10 16 18 12 17 22 19 36 21 37 23 38 20 39 19 40 24 41 42 21 43 25 26 24 44 45 29 46 30 47 48 49 50 51 52 53 31 31 54 55 33 34 35 56 57 58 59 60 6 6 6 6 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 7.8347 7.0257 4.1701 3.989 8.6437 8.6437 4.963 7.0257 7.3347 8.3347 8.3347 7.3347 9.6378 6.0103 9.6591 6.6497 9.1404 9.0197 9.9442 5.6292 5.3073 6.7469 10.3621 10.0402 5.7524 7.1537 3.984 5.2756 5.1646 6.5659 5.5714 3.5823 2.5878 2 2.181 10.0031 5.8255 9.8439 6.8481 9.1415 8.8213 10.5338 4.7014 10.968 10.4533 5.5002 7.7703 3.8575 3.3771 4.1106 5.8646 5.4695 4.6867 6.818 5.2069 1.4984 1.6356 2.5016 2.5455 1.5644 0.43 -0.1578 -2.5178 -4.2404 1.0178 -0.1578 3.2906 1.0178 1.9688 1.9688 -1.1089 -1.1089 -0.1604 0.7855 0.7855 2.7535 -1.6911 2.7535 -1.1061 2.5448 1.5542 -1.9179 1.5542 2.5448 -1.8134 -2.8314 3.0864 4.2404 -2.6224 -3.6404 -3.5359 -3.3269 -3.2223 -4.0314 -2.3088 0.3406 0.1937 0.1937 3.3409 -2.3111 3.3409 -1.2977 1.423 1.423 3.0072 -1.247 -2.8963 3.6934 2.9598 2.4795 4.0466 4.8293 4.4343 -4.2068 -4.0375 -3.6669 -4.5329 -4.3958 -1.8072 -2.244 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 9 10 11 13 14 15 16 17 18 20 22 22 23 25 26 29 30 10 15 11 13 9 14 16 18 17 19 21 23 20 19 24 21 25 26 24 29 30 31 31 -2 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 833 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000008000000000001620400003C408000000010004001F000001E00000000000C0CC19E043E8E93081400A803B4F74C0082882037222008D821BE6CD80C26F2C4B5BB863B28E4C011C8E9879AD9F38E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-3-(2-pyridyl)benzene-4-id-1-amine;iridium;[3-(pyrrol-1-ide-2-carbonyl)phenyl] 2-methylprop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-3-(2-pyridinyl)-1-benzene-4-idamine;iridium;2-methyl-2-propenoic acid [3-[oxo(2-pyrrol-1-idyl)methyl]phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>,<I>N</I>-dimethyl-3-pyridin-2-ylbenzene-4-id-1-amine;iridium;[3-(pyrrol-1-ide-2-carbonyl)phenyl] 2-methylprop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-3-pyridin-2-ylbenzene-4-id-1-amine;iridium;[3-(pyrrol-1-ide-2-carbonyl)phenyl] 2-methylprop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-3-pyridin-2-yl-benzene-4-id-1-amine;iridium;(3-pyrrol-1-id-2-ylcarbonylphenyl) 2-methylprop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl-[3-(2-pyridyl)benzene-4-id-1-yl]amine;iridium;2-methylacrylic acid [3-(pyrrol-1-ide-2-carbonyl)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H13NO3.C13H13N2.Ir/c1-10(2)15(18)19-12-6-3-5-11(9-12)14(17)13-7-4-8-16-13;1-15(2)12-7-5-6-11(10-12)13-8-3-4-9-14-13;/h3-9H,1H2,2H3,(H,16,17);3-5,7-10H,1-2H3;/q;-1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NCZMTYJOPIDZRU-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 644.15252 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H25IrN3O3-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 643.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=C)C(=O)OC1=CC=CC(=C1)C(=O)C2=CC=C[N-]2.CN(C)C1=CC(=[C-]C=C1)C2=CC=CC=N2.[Ir] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=C)C(=O)OC1=CC=CC(=C1)C(=O)C2=CC=C[N-]2.CN(C)C1=CC(=[C-]C=C1)C2=CC=CC=N2.[Ir] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 644.15252 35 0 0 0 0 0 0 0 3 -1