4563762 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 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 1 1 1 3 2 1 3 1 4 1 15 -1 16 -1 1 1 1 1 2 2 2 3 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 17 17 18 18 19 19 20 20 21 22 22 23 23 24 2 5 15 16 7 25 26 15 16 6 12 8 8 10 9 11 14 13 27 13 17 18 19 28 20 29 21 30 22 31 23 32 21 33 34 24 35 24 36 37 6 6 6 6 1 1 1 3 3 2 1 1 2 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 2 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 36 37 4.5961 5.5022 3.6028 2.5961 4.5961 5.5022 6.3961 6.3961 7.2622 7.2622 8.1282 3.732 8.1282 7.2461 4.0995 3.5961 9.0382 2.8641 3.7359 8.1441 9.0462 2 2.8718 2.0038 5.8184 5.1984 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 -0.6563 0.3437 0.8437 -1.1563 0.3437 0.8679 -0.6563 1.8852 -1.545 -0.6809 0.8506 0.3712 1.8679 2.413 1.8922 0.8745 2.3712 1.8745 -1.7242 -1.7314 -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 9 9 10 11 11 12 12 14 17 18 19 20 22 23 8 10 9 11 14 13 13 17 18 19 20 21 22 23 21 24 24 4 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 407 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B30000000000000000008000000000000000000003060C1000000000000C15400001E00080800000C0C81980030C6C0000200820224424000820000202200088800076C880A262292919380700064C01108D80790C0B00EA0000140001210004000028000242000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 carbon monoxide;iridium(3+);(1-phenylazo-2-naphthyl)oxonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 carbon monoxide;iridium(3+);(1-phenyldiazenyl-2-naphthalenyl)oxonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 carbon monoxide;iridium(3+);(1-phenyldiazenylnaphthalen-2-yl)oxidanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 carbon monoxide;iridium(3+);(1-phenyldiazenylnaphthalen-2-yl)oxidanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 carbon monoxide;iridium(3+);(1-phenyldiazenylnaphthalen-2-yl)oxidanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 carbon monoxide;iridium(3+);(1-phenylazo-2-naphthyl)oxonium InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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;;;/q;;;+3/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FIHWOAPFAZTFAF-UHFFFAOYSA-O Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 498.05554 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H13IrN2O3+4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 497.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [C-]#[O+].[C-]#[O+].C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)[OH2+].[Ir+3] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [C-]#[O+].[C-]#[O+].C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)[OH2+].[Ir+3] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 27.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 498.05554 24 0 0 0 0 0 0 0 4 -1