bis(8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylgermane;2-(3H-dibenzothiophen-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-[dideuterio(phenyl)methyl]-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;tris([4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane);bis([4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane);heptakis(iridium);2-methyl-8-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C314H298FGe7Ir7N19O6S2-14 — CID 163563876

IUPACbis(8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylgermane;2-(3H-dibenzothiophen-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-[dideuterio(phenyl)methyl]-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;tris([4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane);bis([4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane);heptakis(iridium);2-methyl-8-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
SMILESCC(C)(c1ccccc1)c1ccnc(-c2[c-]ccc3c2sc2ccccc23)c1.Cc1ccc2c(n1)oc1c(-c3cc(C(C)(C)c4ccccc4)ccn3)[c-]ccc12.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2oc2nc(C)ccc23)c1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2oc2nc(C)ccc23)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])c3ccccc3)c([Ge](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])c3ccccc3)c([Ge](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cc[c-]c(-c2cc(C([2H])([2H])c3ccccc3)c([Ge](C)(C)C)cn2)c1F.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(C([2H])([2H])[2H])c3c2sc2nc(C)ccc23)cc1C([2H])([2H])C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]ccc3c2oc2ccccc23)ncc1[Ge](C)(C)C.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2nc(C)ccc23)c1)C(C)(C)C.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C27H24GeNO.C26H21N2O.C26H20NS.C23H22NO.C22H23FGeN.2C22H24GeN.C22H21N2O.3C21H22GeN.C21H19N2S.2C20H17N2O.7Ir/c1-28(2,3)24-18-29-25(17-20(24)16-19-10-5-4-6-11-19)23-14-9-13-22-21-12-7-8-15-26(21)30-27(22)23;1-17-12-13-21-20-10-7-11-22(24(20)29-25(21)28-17)23-16-19(14-15-27-23)26(2,3)18-8-5-4-6-9-18;1-26(2,18-9-4-3-5-10-18)19-15-16-27-23(17-19)22-13-8-12-21-20-11-6-7-14-24(20)28-25(21)22;1-15-14-24-20(12-16(15)13-23(2,3)4)19-10-7-9-18-17-8-5-6-11-21(17)25-22(18)19;1-16-9-8-12-19(22(16)23)21-14-18(13-17-10-6-5-7-11-17)20(15-25-21)24(2,3)4;2*1-17-10-12-19(13-11-17)22-15-20(14-18-8-6-5-7-9-18)21(16-24-22)23(2,3)4;1-14-8-9-17-16-6-5-7-18(20(16)25-21(17)24-14)19-12-15(10-11-23-19)13-22(2,3)4;3*1-22(2,3)20-16-23-21(18-12-8-5-9-13-18)15-19(20)14-17-10-6-4-7-11-17;1-5-15-10-18(22-11-13(15)3)16-8-6-12(2)19-17-9-7-14(4)23-21(17)24-20(16)19;2*1-12(2)14-9-10-21-18(11-14)17-6-4-5-15-16-8-7-13(3)22-20(16)23-19(15)17;;;;;;;/h4-13,15,17-18H,16H2,1-3H3;4-10,12-16H,1-3H3;3-12,14-17H,1-2H3;5-9,11-12,14H,13H2,1-4H3;5-11,14-15H,13H2,1-4H3;2*5-12,15-16H,14H2,1-4H3;5-6,8-12H,13H2,1-4H3;3*4-12,15-16H,14H2,1-3H3;6-7,9-11H,5H2,1-4H3;2*4-5,7-12H,1-3H3;;;;;;;/q14*-1;;;;;;;/i16D2;;;2*1D3,13D2;2*1D3,14D2;13D2;3*14D2;2D3,3D3,5D2;2*12D;;;;;;;
InChIKeyORMRPUGQEBEBJM-BJQBJIESSA-N
MW6411.13 g/mol
LogP77.89
Rot. Bonds50

About bis(8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylgermane;2-(3H-dibenzothiophen-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-[dideuterio(phenyl)methyl]-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;tris([4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane);bis([4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane);heptakis(iridium);2-methyl-8-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide

bis(8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylgermane;2-(3H-dibenzothiophen-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-[dideuterio(phenyl)methyl]-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;tris([4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane);bis([4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane);heptakis(iridium);2-methyl-8-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 163563876) has the molecular formula C314H298FGe7Ir7N19O6S2-14 and a molecular weight of 6411.13 g/mol. Its IUPAC name is bis(8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylgermane;2-(3H-dibenzothiophen-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-[dideuterio(phenyl)methyl]-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;tris([4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane);bis([4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane);heptakis(iridium);2-methyl-8-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

Compound Namebis(8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylgermane;2-(3H-dibenzothiophen-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-[dideuterio(phenyl)methyl]-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;tris([4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane);bis([4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane);heptakis(iridium);2-methyl-8-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
PubChem CID163563876
Molecular FormulaC314H298FGe7Ir7N19O6S2-14
Molecular Weight6411.13 g/mol
Exact Mass6421.75
IUPAC Namebis(8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylgermane;2-(3H-dibenzothiophen-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-[dideuterio(phenyl)methyl]-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;tris([4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane);bis([4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane);heptakis(iridium);2-methyl-8-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
SMILESCC(C)(c1ccccc1)c1ccnc(-c2[c-]ccc3c2sc2ccccc23)c1.Cc1ccc2c(n1)oc1c(-c3cc(C(C)(C)c4ccccc4)ccn3)[c-]ccc12.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2oc2nc(C)ccc23)c1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2oc2nc(C)ccc23)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])c3ccccc3)c([Ge](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])c3ccccc3)c([Ge](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cc[c-]c(-c2cc(C([2H])([2H])c3ccccc3)c([Ge](C)(C)C)cn2)c1F.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(C([2H])([2H])[2H])c3c2sc2nc(C)ccc23)cc1C([2H])([2H])C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]ccc3c2oc2ccccc23)ncc1[Ge](C)(C)C.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2nc(C)ccc23)c1)C(C)(C)C.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C27H24GeNO.C26H21N2O.C26H20NS.C23H22NO.C22H23FGeN.2C22H24GeN.C22H21N2O.3C21H22GeN.C21H19N2S.2C20H17N2O.7Ir/c1-28(2,3)24-18-29-25(17-20(24)16-19-10-5-4-6-11-19)23-14-9-13-22-21-12-7-8-15-26(21)30-27(22)23;1-17-12-13-21-20-10-7-11-22(24(20)29-25(21)28-17)23-16-19(14-15-27-23)26(2,3)18-8-5-4-6-9-18;1-26(2,18-9-4-3-5-10-18)19-15-16-27-23(17-19)22-13-8-12-21-20-11-6-7-14-24(20)28-25(21)22;1-15-14-24-20(12-16(15)13-23(2,3)4)19-10-7-9-18-17-8-5-6-11-21(17)25-22(18)19;1-16-9-8-12-19(22(16)23)21-14-18(13-17-10-6-5-7-11-17)20(15-25-21)24(2,3)4;2*1-17-10-12-19(13-11-17)22-15-20(14-18-8-6-5-7-9-18)21(16-24-22)23(2,3)4;1-14-8-9-17-16-6-5-7-18(20(16)25-21(17)24-14)19-12-15(10-11-23-19)13-22(2,3)4;3*1-22(2,3)20-16-23-21(18-12-8-5-9-13-18)15-19(20)14-17-10-6-4-7-11-17;1-5-15-10-18(22-11-13(15)3)16-8-6-12(2)19-17-9-7-14(4)23-21(17)24-20(16)19;2*1-12(2)14-9-10-21-18(11-14)17-6-4-5-15-16-8-7-13(3)22-20(16)23-19(15)17;;;;;;;/h4-13,15,17-18H,16H2,1-3H3;4-10,12-16H,1-3H3;3-12,14-17H,1-2H3;5-9,11-12,14H,13H2,1-4H3;5-11,14-15H,13H2,1-4H3;2*5-12,15-16H,14H2,1-4H3;5-6,8-12H,13H2,1-4H3;3*4-12,15-16H,14H2,1-3H3;6-7,9-11H,5H2,1-4H3;2*4-5,7-12H,1-3H3;;;;;;;/q14*-1;;;;;;;/i16D2;;;2*1D3,13D2;2*1D3,14D2;13D2;3*14D2;2D3,3D3,5D2;2*12D;;;;;;;
InChIKeyORMRPUGQEBEBJM-BJQBJIESSA-N
XLogP77.89
TPSA323.75 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds50
Heavy Atoms356
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006411.13
LogP ≤ 577.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Analyze bis(8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylgermane;2-(3H-dibenzothiophen-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-[dideuterio(phenyl)methyl]-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;tris([4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane);bis([4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane);heptakis(iridium);2-methyl-8-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide with MolForge

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Launch Full Analysis

Related Compounds

8-[4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-pyridinyl]-2-phenyl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(2-cyclopentylpropan-2-yl)-2-pyridinyl]-2,5-diphenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1-deuteriocyclohexyl)-2-pyridinyl]-2-(2,3,5,6-tetradeuterio-4-fluorophenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tetrakis([4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane);8-[4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tetrakis(iridium)
CID 163644738
4-(1,1-dideuterio-2-methylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-[dideuterio(phenyl)methyl]-4-phenylbenzene-6-id-1-yl]pyridine;2-[3-[dideuterio(phenyl)methyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylgermane;tetrakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;triethyl-[6-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]silane;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane
CID 163647320
CID 163648176
CID 163648176
[6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]-dimethyl-phenylsilane;[6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;[6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]-dimethyl-phenylsilane;tetrakis(iridium);tetrakis(2-phenylpyridine);trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-phenyl-3-pyridinyl]silane
CID 163654248
4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;tris(iridium);4-methyl-2-(4-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)pyridine;5-methyl-4-phenyl-2-phenylpyridine;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-10-yl)-4-(2-phenylpropan-2-yl)pyridine;2-(9H-naphtho[1,2-b][1]benzothiol-9-id-8-yl)-4-(2-phenylpropan-2-yl)pyridine;2-(6-phenyl-3H-dibenzofuran-3-id-2-yl)-4-(2-phenylpropan-2-yl)pyridine
CID 163655178
CID 163660608
CID 163660608
8-[4-(1-cyclohexyl-1-deuterioethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-(1-deuteriocyclohexyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-[cyclopentyl(dideuterio)methyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris([4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane);tris(iridium)
CID 163664908
3-[4-(2-bicyclo[2.2.2]octanylmethyl)-2-pyridinyl]-4H-[1]benzofuro[3,2-b]pyridin-4-ide;[4-(cyclopentylmethyl)-5-methyl-6-(3-methylbenzene-2-id-1-yl)-3-pyridinyl]-trimethylgermane;bis([4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylgermane);7-[4-(2-cyclopentylpropan-2-yl)-2-pyridinyl]-2-methyl-8H-[1]benzofuro[2,3-b]pyridin-8-ide;tris(iridium);3-[4-(3-methylpentan-3-yl)-2-pyridinyl]-4H-[1]benzofuro[3,2-b]pyridin-4-ide
CID 163665380
tris(4-benzyl-2-(3H-dibenzofuran-3-id-2-yl)-5-methylpyridine);4-benzyl-2-(3H-dibenzothiophen-3-id-2-yl)-5-methylpyridine;tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-4-(2-methylpropyl)-5-phenylpyridine;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;5-phenyl-2-phenylpyridine
CID 163677091
5-(1-benzofuran-2-yl)-9H-pyrido[3,2-b]indol-9-ide;5-(1-benzothiophen-2-yl)-9H-pyrido[3,2-b]indol-9-ide;5-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-6,8-bis(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-7-naphthalen-1-yl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);5-(3-phenyl-1-benzothiophen-2-yl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide
CID 157555136
CID 159961606
CID 159961606
8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium(3+));methanol;bis(5-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonate
CID 159986816

Frequently Asked Questions

What is the IUPAC name of bis(8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylgermane;2-(3H-dibenzothiophen-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-[dideuterio(phenyl)methyl]-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;tris([4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane);bis([4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane);heptakis(iridium);2-methyl-8-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The IUPAC name of bis(8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylgermane;2-(3H-dibenzothiophen-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-[dideuterio(phenyl)methyl]-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;tris([4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane);bis([4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane);heptakis(iridium);2-methyl-8-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 163563876) is bis(8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylgermane;2-(3H-dibenzothiophen-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-[dideuterio(phenyl)methyl]-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;tris([4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane);bis([4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane);heptakis(iridium);2-methyl-8-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.
What is the SMILES notation for bis(8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylgermane;2-(3H-dibenzothiophen-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-[dideuterio(phenyl)methyl]-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;tris([4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane);bis([4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane);heptakis(iridium);2-methyl-8-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The canonical SMILES for bis(8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylgermane;2-(3H-dibenzothiophen-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-[dideuterio(phenyl)methyl]-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;tris([4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane);bis([4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane);heptakis(iridium);2-methyl-8-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is CC(C)(c1ccccc1)c1ccnc(-c2[c-]ccc3c2sc2ccccc23)c1.Cc1ccc2c(n1)oc1c(-c3cc(C(C)(C)c4ccccc4)ccn3)[c-]ccc12.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2oc2nc(C)ccc23)c1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2oc2nc(C)ccc23)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])c3ccccc3)c([Ge](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])c3ccccc3)c([Ge](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cc[c-]c(-c2cc(C([2H])([2H])c3ccccc3)c([Ge](C)(C)C)cn2)c1F.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(C([2H])([2H])[2H])c3c2sc2nc(C)ccc23)cc1C([2H])([2H])C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]ccc3c2oc2ccccc23)ncc1[Ge](C)(C)C.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2nc(C)ccc23)c1)C(C)(C)C.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of bis(8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylgermane;2-(3H-dibenzothiophen-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-[dideuterio(phenyl)methyl]-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;tris([4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane);bis([4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane);heptakis(iridium);2-methyl-8-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The InChIKey is ORMRPUGQEBEBJM-BJQBJIESSA-N. The full InChI is InChI=1S/C27H24GeNO.C26H21N2O.C26H20NS.C23H22NO.C22H23FGeN.2C22H24GeN.C22H21N2O.3C21H22GeN.C21H19N2S.2C20H17N2O.7Ir/c1-28(2,3)24-18-29-25(17-20(24)16-19-10-5-4-6-11-19)23-14-9-13-22-21-12-7-8-15-26(21)30-27(22)23;1-17-12-13-21-20-10-7-11-22(24(20)29-25(21)28-17)23-16-19(14-15-27-23)26(2,3)18-8-5-4-6-9-18;1-26(2,18-9-4-3-5-10-18)19-15-16-27-23(17-19)22-13-8-12-21-20-11-6-7-14-24(20)28-25(21)22;1-15-14-24-20(12-16(15)13-23(2,3)4)19-10-7-9-18-17-8-5-6-11-21(17)25-22(18)19;1-16-9-8-12-19(22(16)23)21-14-18(13-17-10-6-5-7-11-17)20(15-25-21)24(2,3)4;2*1-17-10-12-19(13-11-17)22-15-20(14-18-8-6-5-7-9-18)21(16-24-22)23(2,3)4;1-14-8-9-17-16-6-5-7-18(20(16)25-21(17)24-14)19-12-15(10-11-23-19)13-22(2,3)4;3*1-22(2,3)20-16-23-21(18-12-8-5-9-13-18)15-19(20)14-17-10-6-4-7-11-17;1-5-15-10-18(22-11-13(15)3)16-8-6-12(2)19-17-9-7-14(4)23-21(17)24-20(16)19;2*1-12(2)14-9-10-21-18(11-14)17-6-4-5-15-16-8-7-13(3)22-20(16)23-19(15)17;;;;;;;/h4-13,15,17-18H,16H2,1-3H3;4-10,12-16H,1-3H3;3-12,14-17H,1-2H3;5-9,11-12,14H,13H2,1-4H3;5-11,14-15H,13H2,1-4H3;2*5-12,15-16H,14H2,1-4H3;5-6,8-12H,13H2,1-4H3;3*4-12,15-16H,14H2,1-3H3;6-7,9-11H,5H2,1-4H3;2*4-5,7-12H,1-3H3;;;;;;;/q14*-1;;;;;;;/i16D2;;;2*1D3,13D2;2*1D3,14D2;13D2;3*14D2;2D3,3D3,5D2;2*12D;;;;;;;.
What are the key properties of bis(8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylgermane;2-(3H-dibenzothiophen-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-[dideuterio(phenyl)methyl]-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;tris([4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane);bis([4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane);heptakis(iridium);2-methyl-8-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
bis(8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylgermane;2-(3H-dibenzothiophen-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-[dideuterio(phenyl)methyl]-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;tris([4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane);bis([4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane);heptakis(iridium);2-methyl-8-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 6411.13 g/mol, XLogP of 77.89, 50 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylgermane;2-(3H-dibenzothiophen-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-[dideuterio(phenyl)methyl]-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;tris([4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane);bis([4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane);heptakis(iridium);2-methyl-8-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 163563876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).