4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;5-ethyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(iridium);methanol;trifluoromethanesulfonate

C60H56F3Ir2N3O5S-4 — CID 157240047

IUPAC4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;5-ethyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(iridium);methanol;trifluoromethanesulfonate
SMILESCCc1cc(-c2[c-]cccc2)[c-]nc1-c1ccccc1.CCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.CCc1cc(-c2ccccc2)ncc1-c1ccccc1.CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir]
InChIInChI=1S/C19H17N.C19H16N.C19H15N.CHF3O3S.2CH4O.2Ir/c2*1-2-15-13-19(17-11-7-4-8-12-17)20-14-18(15)16-9-5-3-6-10-16;1-2-15-13-18(16-9-5-3-6-10-16)14-20-19(15)17-11-7-4-8-12-17;2-1(3,4)8(5,6)7;2*1-2;;/h3-14H,2H2,1H3;3-11,13-14H,2H2,1H3;3-9,11-13H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;-1;-2;;;;;/p-1
InChIKeyLOYQSNFYSVMDJM-UHFFFAOYSA-M
MW1372.62 g/mol
LogP13.60
Rot. Bonds9

About 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;5-ethyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(iridium);methanol;trifluoromethanesulfonate

4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;5-ethyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(iridium);methanol;trifluoromethanesulfonate (PubChem CID 157240047) has the molecular formula C60H56F3Ir2N3O5S-4 and a molecular weight of 1372.62 g/mol. Its IUPAC name is 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;5-ethyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(iridium);methanol;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;5-ethyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(iridium);methanol;trifluoromethanesulfonate
PubChem CID157240047
Molecular FormulaC60H56F3Ir2N3O5S-4
Molecular Weight1372.62 g/mol
Exact Mass1373.32
IUPAC Name4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;5-ethyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(iridium);methanol;trifluoromethanesulfonate
SMILESCCc1cc(-c2[c-]cccc2)[c-]nc1-c1ccccc1.CCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.CCc1cc(-c2ccccc2)ncc1-c1ccccc1.CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir]
InChIInChI=1S/C19H17N.C19H16N.C19H15N.CHF3O3S.2CH4O.2Ir/c2*1-2-15-13-19(17-11-7-4-8-12-17)20-14-18(15)16-9-5-3-6-10-16;1-2-15-13-18(16-9-5-3-6-10-16)14-20-19(15)17-11-7-4-8-12-17;2-1(3,4)8(5,6)7;2*1-2;;/h3-14H,2H2,1H3;3-11,13-14H,2H2,1H3;3-9,11-13H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;-1;-2;;;;;/p-1
InChIKeyLOYQSNFYSVMDJM-UHFFFAOYSA-M
XLogP13.60
TPSA136.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001372.62
LogP ≤ 513.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9R)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-lambda6-sulfanylidene]methanesulfonamide;1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9S)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-lambda6-sulfanylidene]methanesulfonamide
CID 139113626
[Ag(2,5-Mes2py)2]OTf
CID 139135968
[Cu(2,5-Mes2py)2]OTf
CID 139135969
silver;N-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;pyridine;trifluoromethanesulfonate
CID 139158039
[N-(diphenylboryl)-2-benzoylpyridinketimine]H+OTf-
CID 139174555
5,11-Diphenylspiro[7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-9-boranuidabicyclo[3.3.1]nonane];trifluoromethanesulfonate
CID 168306777
Oxidanium;ZINC;4-phenyl-2,6-dipyridin-2-ylpyridine;bis(trifluoromethanesulfonate)
CID 168349105
Trifluoromethanesulfonate;triphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-pyridinyl]phosphanium
CID 176431559
2,4-Dimethyl-6-phenylpyridine;iridium;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate
CID 57668841
Iridium;2-[3-[3-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate
CID 59800869

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;5-ethyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(iridium);methanol;trifluoromethanesulfonate?
The IUPAC name of 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;5-ethyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(iridium);methanol;trifluoromethanesulfonate (CID 157240047) is 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;5-ethyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(iridium);methanol;trifluoromethanesulfonate.
What is the SMILES notation for 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;5-ethyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(iridium);methanol;trifluoromethanesulfonate?
The canonical SMILES for 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;5-ethyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(iridium);methanol;trifluoromethanesulfonate is CCc1cc(-c2[c-]cccc2)[c-]nc1-c1ccccc1.CCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.CCc1cc(-c2ccccc2)ncc1-c1ccccc1.CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].
What is the InChIKey of 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;5-ethyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(iridium);methanol;trifluoromethanesulfonate?
The InChIKey is LOYQSNFYSVMDJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17N.C19H16N.C19H15N.CHF3O3S.2CH4O.2Ir/c2*1-2-15-13-19(17-11-7-4-8-12-17)20-14-18(15)16-9-5-3-6-10-16;1-2-15-13-18(16-9-5-3-6-10-16)14-20-19(15)17-11-7-4-8-12-17;2-1(3,4)8(5,6)7;2*1-2;;/h3-14H,2H2,1H3;3-11,13-14H,2H2,1H3;3-9,11-13H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;-1;-2;;;;;/p-1.
What are the key properties of 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;5-ethyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(iridium);methanol;trifluoromethanesulfonate?
4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;5-ethyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(iridium);methanol;trifluoromethanesulfonate has a molecular weight of 1372.62 g/mol, XLogP of 13.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;5-ethyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(iridium);methanol;trifluoromethanesulfonate is sourced from PubChem (CID 157240047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).