2-tert-butyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(2-tert-butyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tetrakis(iridium);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine

C142H136Ir4N12O4-8 — CID 157267297

IUPAC2-tert-butyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(2-tert-butyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tetrakis(iridium);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C([2H])([2H])[2H])ccn2)c2oc3nc(C(C)(C)C)ccc3c12.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C([2H])([2H])[2H])ccn2)c2oc3nc(C(C)(C)C)ccc3c12.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C([2H])([2H])[2H])ccn2)c2oc3nc(C(C)(C)C)ccc3c12.[2H]C([2H])([2H])c1c[c-]c(-c2ccccn2)c2oc3nc(C(C)(C)C)ccc3c12.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/3C24H25N2O.C21H19N2O.2C13H12N.C12H10N.C11H8N.4Ir/c3*1-14(2)16-11-12-25-19(13-16)17-8-7-15(3)21-18-9-10-20(24(4,5)6)26-23(18)27-22(17)21;1-13-8-9-14(16-7-5-6-12-22-16)19-18(13)15-10-11-17(21(2,3)4)23-20(15)24-19;2*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h3*7,9-14H,1-6H3;5-8,10-12H,1-4H3;2*3-6,8-9H,1-2H3;2-5,7-9H,1H3;1-6,8-9H;;;;/q8*-1;;;;/i3*1D3,3D3,14D;1D3;2*2D3;1D3;;;;;
InChIKeyOSFIAPOLCVKPFS-FBOGEMGESA-N
MW2876.80 g/mol
LogP36.89
Rot. Bonds21

About 2-tert-butyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(2-tert-butyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tetrakis(iridium);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine

2-tert-butyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(2-tert-butyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tetrakis(iridium);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 157267297) has the molecular formula C142H136Ir4N12O4-8 and a molecular weight of 2876.80 g/mol. Its IUPAC name is 2-tert-butyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(2-tert-butyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tetrakis(iridium);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name2-tert-butyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(2-tert-butyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tetrakis(iridium);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine
PubChem CID157267297
Molecular FormulaC142H136Ir4N12O4-8
Molecular Weight2876.80 g/mol
Exact Mass2878.14
IUPAC Name2-tert-butyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(2-tert-butyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tetrakis(iridium);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C([2H])([2H])[2H])ccn2)c2oc3nc(C(C)(C)C)ccc3c12.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C([2H])([2H])[2H])ccn2)c2oc3nc(C(C)(C)C)ccc3c12.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C([2H])([2H])[2H])ccn2)c2oc3nc(C(C)(C)C)ccc3c12.[2H]C([2H])([2H])c1c[c-]c(-c2ccccn2)c2oc3nc(C(C)(C)C)ccc3c12.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/3C24H25N2O.C21H19N2O.2C13H12N.C12H10N.C11H8N.4Ir/c3*1-14(2)16-11-12-25-19(13-16)17-8-7-15(3)21-18-9-10-20(24(4,5)6)26-23(18)27-22(17)21;1-13-8-9-14(16-7-5-6-12-22-16)19-18(13)15-10-11-17(21(2,3)4)23-20(15)24-19;2*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h3*7,9-14H,1-6H3;5-8,10-12H,1-4H3;2*3-6,8-9H,1-2H3;2-5,7-9H,1H3;1-6,8-9H;;;;/q8*-1;;;;/i3*1D3,3D3,14D;1D3;2*2D3;1D3;;;;;
InChIKeyOSFIAPOLCVKPFS-FBOGEMGESA-N
XLogP36.89
TPSA207.24 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002876.80
LogP ≤ 536.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-tert-butyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(2-tert-butyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tetrakis(iridium);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine with MolForge

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Related Compounds

2-(3,5-Dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;tetrakis(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;3-methyl-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
CID 157855396
2-methyl-6-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b]phosphindol-4-id-3-yl]benzene-2-id-1-yl]oxypyridine;4-methyl-2-[3-[3-[(5-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-4H-benzo[b]phosphindol-4-id-5-yl]pyridine;2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b]phosphindol-4-id-3-yl]benzene-2-id-1-yl]oxy-3-(trifluoromethyl)pyridine;2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b]phosphindol-4-id-3-yl]benzene-2-id-1-yl]oxy-4-(trifluoromethyl)pyridine;tetrakis(platinum(2+))
CID 158048970
2-(2,4-Difluorobenzene-6-id-1-yl)-6-[2-[6-(phenoxy)-2-pyridinyl]propan-2-yl]pyridine;2-[2-(2,4-difluorobenzene-6-id-1-yl)propan-2-yl]-6-[2-[6-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]propan-2-yl]pyridine;2-[2-[6-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]-6-[2-[3-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyrazine;2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-6-[2-[6-(2-phenylpropan-2-yl)-2-pyridinyl]propan-2-yl]pyridine;3-[2-[6-[2-[6-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]propan-2-yl]-4-(dimethylamino)-2-pyridinyl]propan-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;pentakis(platinum(2+))
CID 159747005
Tetrakis(iridium);bis(5-(2-methoxyphenyl)-2-phenylpyridine);5-(2-methylphenyl)-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
CID 160131122
2-(3,5-Dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;tetrakis(iridium);3-methyl-2-phenylpyridine;2-phenyl-5-[2-(trifluoromethoxy)phenyl]pyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine;2-phenyl-5-[2-(trifluoromethyl)phenyl]pyridine
CID 160159589
3-deuterio-5-[6-[2-[6-(5-deuterio-2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;2,6-difluoro-3-[6-[1,1,1,3,3,3-hexadeuterio-2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-4H-pyridin-4-ide;3-[6-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-4-fluoro-2-pyridinyl]propan-2-yl]-4-fluoro-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;4-fluoro-2-[2-[4-fluoro-6-(2-fluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]-6-(2-fluoro-4H-pyridin-4-id-3-yl)pyridine;2-fluoro-3-[6-[[6-[2-fluoro-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-2-pyridinyl]oxy]-2-pyridinyl]-6-(trifluoromethyl)-4H-pyridin-4-ide;pentakis(platinum(2+))
CID 161058112
CID 58954215
CID 58954215
bis(2-pyridin-2-ylpyridine);ruthenium;trimethoxy-[4-[[4-[(E)-2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenoxy]methyl]phenyl]silane
CID 140640951
Cobalt;4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;bis([2-(4-methoxy-2-pyridinyl)-4-pyridinyl]methanol)
CID 140844102
5-(2,2-Dimethylpropyl)-2-phenylpyridine;iridium;2-phenyl-6-[[6-(4-pyridin-2-ylbenzene-3,6-diid-1-yl)-2-pyridinyl]oxy]pyridine;platinum(2+)
CID 153276443
CID 153310558
CID 153310558
1-[3,5-bis[C-tert-butyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]carbonimidoyl]cyclohexyl]-2,2-dimethyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]propan-1-imine;iridium(3+)
CID 153438982

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(2-tert-butyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tetrakis(iridium);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine?
The IUPAC name of 2-tert-butyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(2-tert-butyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tetrakis(iridium);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine (CID 157267297) is 2-tert-butyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(2-tert-butyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tetrakis(iridium);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 2-tert-butyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(2-tert-butyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tetrakis(iridium);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 2-tert-butyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(2-tert-butyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tetrakis(iridium);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C([2H])([2H])[2H])ccn2)c2oc3nc(C(C)(C)C)ccc3c12.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C([2H])([2H])[2H])ccn2)c2oc3nc(C(C)(C)C)ccc3c12.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C([2H])([2H])[2H])ccn2)c2oc3nc(C(C)(C)C)ccc3c12.[2H]C([2H])([2H])c1c[c-]c(-c2ccccn2)c2oc3nc(C(C)(C)C)ccc3c12.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-tert-butyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(2-tert-butyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tetrakis(iridium);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine?
The InChIKey is OSFIAPOLCVKPFS-FBOGEMGESA-N. The full InChI is InChI=1S/3C24H25N2O.C21H19N2O.2C13H12N.C12H10N.C11H8N.4Ir/c3*1-14(2)16-11-12-25-19(13-16)17-8-7-15(3)21-18-9-10-20(24(4,5)6)26-23(18)27-22(17)21;1-13-8-9-14(16-7-5-6-12-22-16)19-18(13)15-10-11-17(21(2,3)4)23-20(15)24-19;2*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h3*7,9-14H,1-6H3;5-8,10-12H,1-4H3;2*3-6,8-9H,1-2H3;2-5,7-9H,1H3;1-6,8-9H;;;;/q8*-1;;;;/i3*1D3,3D3,14D;1D3;2*2D3;1D3;;;;;.
What are the key properties of 2-tert-butyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(2-tert-butyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tetrakis(iridium);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine?
2-tert-butyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(2-tert-butyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tetrakis(iridium);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 2876.80 g/mol, XLogP of 36.89, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(2-tert-butyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tetrakis(iridium);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 157267297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).