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

C97H100F3Ir2N6O8SSi2-2 — CID 158172938

IUPAC[6-(3H-dibenzofuran-3-id-2-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;[6-dibenzofuran-2-yl-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCC(C)Cc1cc(-c2[c-]cc3oc4ccccc4c3c2)ncc1[Si](C)(C)C.CC(C)Cc1cc(-c2ccc3oc4ccccc4c3c2)ncc1[Si](C)(C)C.CCO.CO.CO.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/C24H27NOSi.C24H26NOSi.4C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c2*1-16(2)12-18-14-21(25-15-24(18)27(3,4)5)17-10-11-23-20(13-17)19-8-6-7-9-22(19)26-23;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;;/h6-11,13-16H,12H2,1-5H3;6-9,11,13-16H,12H2,1-5H3;4*1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;;;+3
InChIKeyCGZSTNQMPICJIA-UHFFFAOYSA-N
MW2007.57 g/mol
LogP22.38
Rot. Bonds12

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

[6-(3H-dibenzofuran-3-id-2-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;[6-dibenzofuran-2-yl-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid (PubChem CID 158172938) has the molecular formula C97H100F3Ir2N6O8SSi2-2 and a molecular weight of 2007.57 g/mol. Its IUPAC name is [6-(3H-dibenzofuran-3-id-2-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;[6-dibenzofuran-2-yl-4-(2-methylpropyl)-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-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;[6-dibenzofuran-2-yl-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid
PubChem CID158172938
Molecular FormulaC97H100F3Ir2N6O8SSi2-2
Molecular Weight2007.57 g/mol
Exact Mass2007.61
IUPAC Name[6-(3H-dibenzofuran-3-id-2-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;[6-dibenzofuran-2-yl-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCC(C)Cc1cc(-c2[c-]cc3oc4ccccc4c3c2)ncc1[Si](C)(C)C.CC(C)Cc1cc(-c2ccc3oc4ccccc4c3c2)ncc1[Si](C)(C)C.CCO.CO.CO.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/C24H27NOSi.C24H26NOSi.4C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c2*1-16(2)12-18-14-21(25-15-24(18)27(3,4)5)17-10-11-23-20(13-17)19-8-6-7-9-22(19)26-23;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;;/h6-11,13-16H,12H2,1-5H3;6-9,11,13-16H,12H2,1-5H3;4*1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;;;+3
InChIKeyCGZSTNQMPICJIA-UHFFFAOYSA-N
XLogP22.38
TPSA218.68 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002007.57
LogP ≤ 522.38
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'}

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

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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
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
bis(iridium);methanol;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)pyridine;2-naphtho[2,1-b][1]benzofuran-8-ylpyridine;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid
CID 157343932

Frequently Asked Questions

What is the IUPAC name of [6-(3H-dibenzofuran-3-id-2-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;[6-dibenzofuran-2-yl-4-(2-methylpropyl)-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-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;[6-dibenzofuran-2-yl-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid (CID 158172938) is [6-(3H-dibenzofuran-3-id-2-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;[6-dibenzofuran-2-yl-4-(2-methylpropyl)-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-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;[6-dibenzofuran-2-yl-4-(2-methylpropyl)-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-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;[6-dibenzofuran-2-yl-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid is CC(C)Cc1cc(-c2[c-]cc3oc4ccccc4c3c2)ncc1[Si](C)(C)C.CC(C)Cc1cc(-c2ccc3oc4ccccc4c3c2)ncc1[Si](C)(C)C.CCO.CO.CO.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-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;[6-dibenzofuran-2-yl-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid?
The InChIKey is CGZSTNQMPICJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NOSi.C24H26NOSi.4C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c2*1-16(2)12-18-14-21(25-15-24(18)27(3,4)5)17-10-11-23-20(13-17)19-8-6-7-9-22(19)26-23;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;;/h6-11,13-16H,12H2,1-5H3;6-9,11,13-16H,12H2,1-5H3;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-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;[6-dibenzofuran-2-yl-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid?
[6-(3H-dibenzofuran-3-id-2-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;[6-dibenzofuran-2-yl-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid has a molecular weight of 2007.57 g/mol, XLogP of 22.38, 12 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-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;[6-dibenzofuran-2-yl-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 158172938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).