bis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tetrakis(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid

C87H78F3Ir2N6O5S+ — CID 157316043

IUPACbis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tetrakis(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
SMILESCO.CO.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2ccccc2)ncc1-c1ccccc1.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1cccc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1cccc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1cccc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1cccc(-c2[c-]cccc2)n1.[Ir+3].[Ir+3]
InChIInChI=1S/C18H15N.C18H14N.4C12H10N.CHF3O3S.2CH4O.2Ir/c2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;4*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;2-1(3,4)8(5,6)7;2*1-2;;/h2-13H,1H3;2-10,12-13H,1H3;4*2-7,9H,1H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;2*+3/i;;4*1D3;;;;;
InChIKeyYYOKMJKRTXLGHL-DHUODKMBSA-N
MW1773.19 g/mol
LogP20.28
Rot. Bonds12

About bis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tetrakis(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid

bis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tetrakis(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid (PubChem CID 157316043) has the molecular formula C87H78F3Ir2N6O5S+ and a molecular weight of 1773.19 g/mol. Its IUPAC name is bis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tetrakis(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tetrakis(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
PubChem CID157316043
Molecular FormulaC87H78F3Ir2N6O5S+
Molecular Weight1773.19 g/mol
Exact Mass1773.57
IUPAC Namebis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tetrakis(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
SMILESCO.CO.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2ccccc2)ncc1-c1ccccc1.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1cccc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1cccc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1cccc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1cccc(-c2[c-]cccc2)n1.[Ir+3].[Ir+3]
InChIInChI=1S/C18H15N.C18H14N.4C12H10N.CHF3O3S.2CH4O.2Ir/c2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;4*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;2-1(3,4)8(5,6)7;2*1-2;;/h2-13H,1H3;2-10,12-13H,1H3;4*2-7,9H,1H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;2*+3/i;;4*1D3;;;;;
InChIKeyYYOKMJKRTXLGHL-DHUODKMBSA-N
XLogP20.28
TPSA172.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001773.19
LogP ≤ 520.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[mu-1,2-Bis(4-pyridyl)ethane-kappa^2^N:N']bis[(4'-phenyl-2,2':6',2''-terpyridine-kappa^3^N,N',N'')silver(I)] bis(trifluoromethanesulfonate)
CID 139080008
Tetrakis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);hexane;methanolate;bis(rhodium(3+));bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139141108
Benzene;tris(iron(2+));methanol;tris(5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-[5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-pyridinyl]pyridine);hexakis(trifluoromethanesulfonate)
CID 139142933
(2S,2'S)-1,1'-bis((3-phenylpyridin-2-yl)methyl)-2,2'-bipyrrolidine manganese(II) bis(trifluoromethanesulfonate)
CID 139147212
dicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)
CID 139156444
5,15-Bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);ZINC
CID 139202285
Tetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin-22,24-diide)
CID 24202529
[4-Butan-2-yl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;pentakis(iridium);trimethyl-[4-(3-methylbutan-2-yl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]silane;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane;tris(trimethyl-(6-phenyl-3-pyridinyl)silane);trimethyl-[4-propyl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]silane;bis(trimethyl-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]silane)
CID 157102464
2,5-Diphenylpyridine;bis(iridium);methane;methanol;tris(2-methyl-6-phenylpyridine);5-phenyl-2-phenylpyridine;trifluoromethanesulfonic acid
CID 157125486
Ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonate;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane;tris(trimethyl-(6-phenyl-3-pyridinyl)germane)
CID 157168971
tris(N,N-diphenyl-6-phenylpyridin-3-amine);bis(iridium);methanol;trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine
CID 157206841
Bis(iridium);methanol;bis(4-methyl-5-phenyl-2-phenylpyridine);5-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;trifluoromethanesulfonate
CID 157210910

Frequently Asked Questions

What is the IUPAC name of bis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tetrakis(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid?
The IUPAC name of bis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tetrakis(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid (CID 157316043) is bis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tetrakis(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid.
What is the SMILES notation for bis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tetrakis(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid?
The canonical SMILES for bis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tetrakis(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid is CO.CO.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2ccccc2)ncc1-c1ccccc1.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1cccc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1cccc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1cccc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1cccc(-c2[c-]cccc2)n1.[Ir+3].[Ir+3].
What is the InChIKey of bis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tetrakis(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid?
The InChIKey is YYOKMJKRTXLGHL-DHUODKMBSA-N. The full InChI is InChI=1S/C18H15N.C18H14N.4C12H10N.CHF3O3S.2CH4O.2Ir/c2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;4*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;2-1(3,4)8(5,6)7;2*1-2;;/h2-13H,1H3;2-10,12-13H,1H3;4*2-7,9H,1H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;2*+3/i;;4*1D3;;;;;.
What are the key properties of bis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tetrakis(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid?
bis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tetrakis(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid has a molecular weight of 1773.19 g/mol, XLogP of 20.28, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tetrakis(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 157316043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).