tris(4-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine

C99H87Ir3N9O3-6 — CID 157198578

IUPACtris(4-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccccn2)c2oc3nc(C)cc(C([2H])(C)C)c3c12.[2H]C([2H])([2H])c1c[c-]c(-c2ccccn2)c2oc3nc(C)cc(C([2H])(C)C)c3c12.[2H]C([2H])([2H])c1c[c-]c(-c2ccccn2)c2oc3nc(C)cc(C([2H])(C)C)c3c12.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/3C21H19N2O.C13H12N.C12H10N.C11H8N.3Ir/c3*1-12(2)16-11-14(4)23-21-19(16)18-13(3)8-9-15(20(18)24-21)17-7-5-6-10-22-17;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*5-8,10-12H,1-4H3;3-6,8-9H,1-2H3;2-5,7-9H,1H3;1-6,8-9H;;;/q6*-1;;;/i3*3D3,12D;2D3;1D3;;;;
InChIKeyPDLSOLBRFBJTAU-MNQCKBIDSA-N
MW2045.61 g/mol
LogP25.31
Rot. Bonds14

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

tris(4-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 157198578) has the molecular formula C99H87Ir3N9O3-6 and a molecular weight of 2045.61 g/mol. Its IUPAC name is tris(4-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Nametris(4-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine
PubChem CID157198578
Molecular FormulaC99H87Ir3N9O3-6
Molecular Weight2045.61 g/mol
Exact Mass2046.70
IUPAC Nametris(4-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccccn2)c2oc3nc(C)cc(C([2H])(C)C)c3c12.[2H]C([2H])([2H])c1c[c-]c(-c2ccccn2)c2oc3nc(C)cc(C([2H])(C)C)c3c12.[2H]C([2H])([2H])c1c[c-]c(-c2ccccn2)c2oc3nc(C)cc(C([2H])(C)C)c3c12.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/3C21H19N2O.C13H12N.C12H10N.C11H8N.3Ir/c3*1-12(2)16-11-14(4)23-21-19(16)18-13(3)8-9-15(20(18)24-21)17-7-5-6-10-22-17;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*5-8,10-12H,1-4H3;3-6,8-9H,1-2H3;2-5,7-9H,1H3;1-6,8-9H;;;/q6*-1;;;/i3*3D3,12D;2D3;1D3;;;;
InChIKeyPDLSOLBRFBJTAU-MNQCKBIDSA-N
XLogP25.31
TPSA155.43 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002045.61
LogP ≤ 525.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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
Tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tris(1-(4-phenoxybenzene-6-id-1-yl)isoquinoline);tris(2-phenyl-5-(trifluoromethyl)pyridine);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)
CID 158520058
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
DFe,HHT-tris{(S)-1-(5-([2,2'-bipyridin]-5-ylmethoxy)pyridin-2-yl)-N-(1-phenylethyl)methanimine}diiron(II) tetrachloride
CID 75731941
LFe,HHT-tris{(R)-1-(5-([2,2'-bipyridin]-5-ylmethoxy)pyridin-2-yl)-N-(1-phenylethyl)methanimine}diiron(II) tetrachloride
CID 75731954
CID 58954215
CID 58954215
2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-pyridinyl]-4-methylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium
CID 59005134
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
bis(2-pyridin-2-ylpyridine);(2Z)-2-[pyrrolidin-1-id-2-yl-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)methylidene]pyrrolidin-1-ide;ruthenium(2+)
CID 153419625

Frequently Asked Questions

What is the IUPAC name of tris(4-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine?
The IUPAC name of tris(4-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine (CID 157198578) is tris(4-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for tris(4-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine?
The canonical SMILES for tris(4-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2ccccn2)c2oc3nc(C)cc(C([2H])(C)C)c3c12.[2H]C([2H])([2H])c1c[c-]c(-c2ccccn2)c2oc3nc(C)cc(C([2H])(C)C)c3c12.[2H]C([2H])([2H])c1c[c-]c(-c2ccccn2)c2oc3nc(C)cc(C([2H])(C)C)c3c12.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of tris(4-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine?
The InChIKey is PDLSOLBRFBJTAU-MNQCKBIDSA-N. The full InChI is InChI=1S/3C21H19N2O.C13H12N.C12H10N.C11H8N.3Ir/c3*1-12(2)16-11-14(4)23-21-19(16)18-13(3)8-9-15(20(18)24-21)17-7-5-6-10-22-17;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*5-8,10-12H,1-4H3;3-6,8-9H,1-2H3;2-5,7-9H,1H3;1-6,8-9H;;;/q6*-1;;;/i3*3D3,12D;2D3;1D3;;;;.
What are the key properties of tris(4-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine?
tris(4-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 2045.61 g/mol, XLogP of 25.31, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 157198578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).