6711627 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 77 8 8 8 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 2 -1 3 1 4 1 20 -1 21 -1 1 1 1 1 2 3 4 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 22 22 23 23 24 2 5 20 21 9 20 21 6 11 7 8 9 10 14 12 13 15 17 18 13 25 26 16 27 19 28 19 31 22 29 23 30 32 24 33 24 34 35 6 6 6 6 1 3 3 2 1 1 1 2 1 2 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 4.5961 5.5022 3.6028 2.5961 4.5961 5.5022 6.3961 7.2622 6.3961 8.1282 3.732 7.2622 8.1282 7.2461 9.0382 8.1441 2.8641 3.7359 9.0462 4.0995 3.5961 2 2.8718 2.0038 7.2622 8.6651 6.7056 9.5715 2.8617 4.274 8.1418 9.5844 1.4619 2.8742 1.4681 -0.6771 -1.1909 -2.413 -0.6848 0.3645 0.8784 0.3437 0.8437 -0.6563 0.3437 0.8679 -1.1563 -0.6563 1.8852 0.8506 2.413 0.3712 1.8679 1.8922 -1.545 -0.6809 0.8745 2.3712 1.8745 -1.7763 -0.9663 2.189 0.5344 -0.2488 2.1758 3.033 2.2001 0.5666 2.9912 2.1866 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 10 10 11 11 12 14 15 16 17 18 22 23 8 9 10 14 12 13 15 17 18 13 16 19 19 22 23 24 24 -1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 407 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371C07B30000000000000000008000000000000000000003060C1000000000000C15400001E00080000000C0C81980030C6C0000000820224424000820000202200088800076C880A262280919380300064C01108C80790C0B00EA0000140001210004000028000242000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbon monoxide;iridium;1-phenylazonaphthalen-2-olate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbon monoxide;iridium;1-phenyldiazenyl-2-naphthalenolate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbon monoxide;iridium;1-phenyldiazenylnaphthalen-2-olate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbon monoxide;iridium;1-phenyldiazenylnaphthalen-2-olate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbon monoxide;iridium;1-phenyldiazenylnaphthalen-2-olate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbon monoxide;iridium;1-phenylazonaphthalen-2-olate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H12N2O.2CO.Ir/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13;2*1-2;/h1-11,19H;;;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SSNRRGDULXKBGF-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.03989 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H11IrN2O3- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [C-]#[O+].[C-]#[O+].C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)[O-].[Ir] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [C-]#[O+].[C-]#[O+].C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)[O-].[Ir] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.03989 24 0 0 0 0 0 0 0 4 -1