4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);molecular hydrogen;trifluoromethanesulfonate

C65H65F3Ir2N4O5S-4 — CID 157285121

IUPAC4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);molecular hydrogen;trifluoromethanesulfonate
SMILESCCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.CCc1cc(-c2ccccc2)ncc1-c1ccccc1.CO.CO.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.O=S(=O)([O-])C(F)(F)F.[H][H].[H][H].[Ir].[Ir]
InChIInChI=1S/C19H17N.C19H16N.2C12H10N.CHF3O3S.2CH4O.2Ir.2H2/c2*1-2-15-13-19(17-11-7-4-8-12-17)20-14-18(15)16-9-5-3-6-10-16;2*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;;;;/h3-14H,2H2,1H3;3-11,13-14H,2H2,1H3;2*2-7,9H,1H3;(H,5,6,7);2*2H,1H3;;;2*1H/q;3*-1;;;;;;;/p-1
InChIKeyNVBGKHBHKGXWQJ-UHFFFAOYSA-M
MW1455.75 g/mol
LogP15.23
Rot. Bonds8

About 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);molecular hydrogen;trifluoromethanesulfonate

4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);molecular hydrogen;trifluoromethanesulfonate (PubChem CID 157285121) has the molecular formula C65H65F3Ir2N4O5S-4 and a molecular weight of 1455.75 g/mol. Its IUPAC name is 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);molecular hydrogen;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);molecular hydrogen;trifluoromethanesulfonate
PubChem CID157285121
Molecular FormulaC65H65F3Ir2N4O5S-4
Molecular Weight1455.75 g/mol
Exact Mass1456.39
IUPAC Name4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);molecular hydrogen;trifluoromethanesulfonate
SMILESCCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.CCc1cc(-c2ccccc2)ncc1-c1ccccc1.CO.CO.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.O=S(=O)([O-])C(F)(F)F.[H][H].[H][H].[Ir].[Ir]
InChIInChI=1S/C19H17N.C19H16N.2C12H10N.CHF3O3S.2CH4O.2Ir.2H2/c2*1-2-15-13-19(17-11-7-4-8-12-17)20-14-18(15)16-9-5-3-6-10-16;2*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;;;;/h3-14H,2H2,1H3;3-11,13-14H,2H2,1H3;2*2-7,9H,1H3;(H,5,6,7);2*2H,1H3;;;2*1H/q;3*-1;;;;;;;/p-1
InChIKeyNVBGKHBHKGXWQJ-UHFFFAOYSA-M
XLogP15.23
TPSA149.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001455.75
LogP ≤ 515.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

4-ethyl-5-phenyl-2-phenylpyridine;tris(iridium);4-methyl-5-naphthalen-2-yl-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;bis(2-methyl-6-phenylpyridine);2-phenylpyridine
CID 160700604
iridium;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine
CID 58435058
iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenyl-6-(trideuteriomethyl)pyridine)
CID 59547058
iridium(3+);4-(1,1,2,2,2-pentadeuterioethyl)-5-phenyl-2-phenylpyridine;bis(2-phenyl-6-(trideuteriomethyl)pyridine)
CID 59547003
iridium;methanol;4-methyl-5-phenyl-2-phenylpyridine
CID 58435106
ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid;tetrakis(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane)
CID 160553408
iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
pentakis(iridium);bis(4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine);5-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;tetrakis(2-phenylpyridine)
CID 162204735
2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
CID 168821649
pentakis(iridium);2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine);5-phenyl-2-phenylpyridine;tetrakis(2-phenylpyridine)
CID 158247432
4-(4-tert-butylbenzene-6-id-1-yl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;4-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate
CID 158442063
4-ethyl-5-phenyl-2-phenylpyridine;iridium;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide
CID 59500290

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);molecular hydrogen;trifluoromethanesulfonate?
The IUPAC name of 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);molecular hydrogen;trifluoromethanesulfonate (CID 157285121) is 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);molecular hydrogen;trifluoromethanesulfonate.
What is the SMILES notation for 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);molecular hydrogen;trifluoromethanesulfonate?
The canonical SMILES for 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);molecular hydrogen;trifluoromethanesulfonate is CCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.CCc1cc(-c2ccccc2)ncc1-c1ccccc1.CO.CO.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.O=S(=O)([O-])C(F)(F)F.[H][H].[H][H].[Ir].[Ir].
What is the InChIKey of 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);molecular hydrogen;trifluoromethanesulfonate?
The InChIKey is NVBGKHBHKGXWQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17N.C19H16N.2C12H10N.CHF3O3S.2CH4O.2Ir.2H2/c2*1-2-15-13-19(17-11-7-4-8-12-17)20-14-18(15)16-9-5-3-6-10-16;2*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;;;;/h3-14H,2H2,1H3;3-11,13-14H,2H2,1H3;2*2-7,9H,1H3;(H,5,6,7);2*2H,1H3;;;2*1H/q;3*-1;;;;;;;/p-1.
What are the key properties of 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);molecular hydrogen;trifluoromethanesulfonate?
4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);molecular hydrogen;trifluoromethanesulfonate has a molecular weight of 1455.75 g/mol, XLogP of 15.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);molecular hydrogen;trifluoromethanesulfonate is sourced from PubChem (CID 157285121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).