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

C107H104F3Ir2N6O10SSi4-2 — CID 158458529

IUPACtetrakis([6-(3H-dibenzofuran-3-id-2-yl)-3-pyridinyl]-trimethylsilane);ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid
SMILESCCO.CO.CO.C[Si](C)(C)c1ccc(-c2[c-]cc3oc4ccccc4c3c2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cc3oc4ccccc4c3c2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cc3oc4ccccc4c3c2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cc3oc4ccccc4c3c2)nc1.O=S(=O)(O)C(F)(F)F.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccccn2)cc1
InChIInChI=1S/4C20H18NOSi.C11H9N.C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c4*1-23(2,3)15-9-10-18(21-13-15)14-8-11-20-17(12-14)16-6-4-5-7-19(16)22-20;2*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;;/h4*4-7,9-13H,1-3H3;1-9H;1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q4*-1;;-1;;;;;;+3
InChIKeyQYQRRXJVHYKFIA-UHFFFAOYSA-N
MW2219.88 g/mol
LogP24.88
Rot. Bonds10

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

tetrakis([6-(3H-dibenzofuran-3-id-2-yl)-3-pyridinyl]-trimethylsilane);ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid (PubChem CID 158458529) has the molecular formula C107H104F3Ir2N6O10SSi4-2 and a molecular weight of 2219.88 g/mol. Its IUPAC name is tetrakis([6-(3H-dibenzofuran-3-id-2-yl)-3-pyridinyl]-trimethylsilane);ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Nametetrakis([6-(3H-dibenzofuran-3-id-2-yl)-3-pyridinyl]-trimethylsilane);ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid
PubChem CID158458529
Molecular FormulaC107H104F3Ir2N6O10SSi4-2
Molecular Weight2219.88 g/mol
Exact Mass2219.58
IUPAC Nametetrakis([6-(3H-dibenzofuran-3-id-2-yl)-3-pyridinyl]-trimethylsilane);ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid
SMILESCCO.CO.CO.C[Si](C)(C)c1ccc(-c2[c-]cc3oc4ccccc4c3c2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cc3oc4ccccc4c3c2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cc3oc4ccccc4c3c2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cc3oc4ccccc4c3c2)nc1.O=S(=O)(O)C(F)(F)F.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccccn2)cc1
InChIInChI=1S/4C20H18NOSi.C11H9N.C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c4*1-23(2,3)15-9-10-18(21-13-15)14-8-11-20-17(12-14)16-6-4-5-7-19(16)22-20;2*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;;/h4*4-7,9-13H,1-3H3;1-9H;1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q4*-1;;-1;;;;;;+3
InChIKeyQYQRRXJVHYKFIA-UHFFFAOYSA-N
XLogP24.88
TPSA244.96 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002219.88
LogP ≤ 524.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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

2-[3-Dibenzofuran-4-yl-4-[2-[3-[2-[2-dibenzofuran-4-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-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]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
CID 153319870
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;iridium(3+)
CID 153319985
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

Frequently Asked Questions

What is the IUPAC name of tetrakis([6-(3H-dibenzofuran-3-id-2-yl)-3-pyridinyl]-trimethylsilane);ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid?
The IUPAC name of tetrakis([6-(3H-dibenzofuran-3-id-2-yl)-3-pyridinyl]-trimethylsilane);ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid (CID 158458529) is tetrakis([6-(3H-dibenzofuran-3-id-2-yl)-3-pyridinyl]-trimethylsilane);ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid.
What is the SMILES notation for tetrakis([6-(3H-dibenzofuran-3-id-2-yl)-3-pyridinyl]-trimethylsilane);ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid?
The canonical SMILES for tetrakis([6-(3H-dibenzofuran-3-id-2-yl)-3-pyridinyl]-trimethylsilane);ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid is CCO.CO.CO.C[Si](C)(C)c1ccc(-c2[c-]cc3oc4ccccc4c3c2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cc3oc4ccccc4c3c2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cc3oc4ccccc4c3c2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cc3oc4ccccc4c3c2)nc1.O=S(=O)(O)C(F)(F)F.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccccn2)cc1.
What is the InChIKey of tetrakis([6-(3H-dibenzofuran-3-id-2-yl)-3-pyridinyl]-trimethylsilane);ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid?
The InChIKey is QYQRRXJVHYKFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C20H18NOSi.C11H9N.C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c4*1-23(2,3)15-9-10-18(21-13-15)14-8-11-20-17(12-14)16-6-4-5-7-19(16)22-20;2*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;;/h4*4-7,9-13H,1-3H3;1-9H;1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q4*-1;;-1;;;;;;+3.
What are the key properties of tetrakis([6-(3H-dibenzofuran-3-id-2-yl)-3-pyridinyl]-trimethylsilane);ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid?
tetrakis([6-(3H-dibenzofuran-3-id-2-yl)-3-pyridinyl]-trimethylsilane);ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid has a molecular weight of 2219.88 g/mol, XLogP of 24.88, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis([6-(3H-dibenzofuran-3-id-2-yl)-3-pyridinyl]-trimethylsilane);ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid is sourced from PubChem (CID 158458529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).