[6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-methyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid

C91H88F3Ir2N6O8SSi2-2 — CID 159064578

IUPAC[6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-methyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCCO.CO.CO.Cc1cc(-c2[c-]cc3oc4ccccc4c3c2)ncc1[Si](C)(C)C.Cc1cc(-c2ccc3oc4ccccc4c3c2)ncc1[Si](C)(C)C.O=S(=O)(O)C(F)(F)F.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H21NOSi.C21H20NOSi.4C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c2*1-14-11-18(22-13-21(14)24(2,3)4)15-9-10-20-17(12-15)16-7-5-6-8-19(16)23-20;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3;2-1(3,4)8(5,6)7;2*1-2;;/h5-13H,1-4H3;5-8,10-13H,1-4H3;4*1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;;;+3
InChIKeyWYEWBCABKQGUQI-UHFFFAOYSA-N
MW1923.41 g/mol
LogP20.60
Rot. Bonds8

About [6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-methyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid

[6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-methyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid (PubChem CID 159064578) has the molecular formula C91H88F3Ir2N6O8SSi2-2 and a molecular weight of 1923.41 g/mol. Its IUPAC name is [6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-methyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid.

Molecular Properties

Compound Name[6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-methyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid
PubChem CID159064578
Molecular FormulaC91H88F3Ir2N6O8SSi2-2
Molecular Weight1923.41 g/mol
Exact Mass1923.51
IUPAC Name[6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-methyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCCO.CO.CO.Cc1cc(-c2[c-]cc3oc4ccccc4c3c2)ncc1[Si](C)(C)C.Cc1cc(-c2ccc3oc4ccccc4c3c2)ncc1[Si](C)(C)C.O=S(=O)(O)C(F)(F)F.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H21NOSi.C21H20NOSi.4C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c2*1-14-11-18(22-13-21(14)24(2,3)4)15-9-10-20-17(12-15)16-7-5-6-8-19(16)23-20;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3;2-1(3,4)8(5,6)7;2*1-2;;/h5-13H,1-4H3;5-8,10-13H,1-4H3;4*1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;;;+3
InChIKeyWYEWBCABKQGUQI-UHFFFAOYSA-N
XLogP20.60
TPSA218.68 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001923.41
LogP ≤ 520.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

iridium;iridium(3+);methanol;2-(6-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-methyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate
CID 157068741
bis(iridium);methanol;4-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;4-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
CID 157070614
2-(3H-dibenzofuran-3-id-4-yl)-4-(3,4-difluorophenyl)pyridine;2-dibenzofuran-4-yl-4-(3,4-difluorophenyl)pyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate
CID 157092046
2-(7,7-dimethyl-2H-fluoreno[4,3-b][1]benzofuran-2-id-1-yl)pyridine;2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)pyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonic acid
CID 157099393
5-(deuteriomethyl)-2-phenylpyridine;bis(iridium);methanol;5-methyl-2-phenylpyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenyl-5-(trideuteriomethyl)pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;trifluoromethanesulfonic acid
CID 157156993
bis(iridium);methanol;5-methyl-2-phenylpyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;trifluoromethanesulfonic acid
CID 157156994
carbanide;ethanol;bis(iridium);methanol;bis(2-phenylpyridine);6-pyridin-2-yldibenzofuran-3-carbonitrile;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;trifluoromethanesulfonoperoxoic acid
CID 157174718
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenyl-5-propan-2-ylpyridine);trifluoromethanesulfonate
CID 157195204
2-[4-[2-[3,5-Bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+))
CID 157239422
iridium;iridium(3+);methanol;tris(2-phenylpyridine);2-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-propan-2-yldibenzofuran-4-yl)pyridine;trifluoromethanesulfonate
CID 157257079
bis(4-fluoro-2-phenylpyridine);bis(iridium);methanol;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate
CID 157314302
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;bis(iridium(3+));methanol;tetrakis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate
CID 157329600

Frequently Asked Questions

What is the IUPAC name of [6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-methyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid?
The IUPAC name of [6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-methyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid (CID 159064578) is [6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-methyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid.
What is the SMILES notation for [6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-methyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid?
The canonical SMILES for [6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-methyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid is CCO.CO.CO.Cc1cc(-c2[c-]cc3oc4ccccc4c3c2)ncc1[Si](C)(C)C.Cc1cc(-c2ccc3oc4ccccc4c3c2)ncc1[Si](C)(C)C.O=S(=O)(O)C(F)(F)F.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of [6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-methyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid?
The InChIKey is WYEWBCABKQGUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NOSi.C21H20NOSi.4C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c2*1-14-11-18(22-13-21(14)24(2,3)4)15-9-10-20-17(12-15)16-7-5-6-8-19(16)23-20;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3;2-1(3,4)8(5,6)7;2*1-2;;/h5-13H,1-4H3;5-8,10-13H,1-4H3;4*1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;;;+3.
What are the key properties of [6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-methyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid?
[6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-methyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid has a molecular weight of 1923.41 g/mol, XLogP of 20.60, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-methyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 159064578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).