2,6-dipyridin-2-ylpyridine;1,10-phenanthroline-2-carboxylate;ruthenium(2+);trifluoromethanesulfonate;hydrate

C29H20F3N5O6RuS — CID 139148517

IUPAC2,6-dipyridin-2-ylpyridine;1,10-phenanthroline-2-carboxylate;ruthenium(2+);trifluoromethanesulfonate;hydrate
SMILESO.O=C([O-])c1ccc2ccc3cccnc3c2n1.O=S(=O)([O-])C(F)(F)F.[Ru+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/C15H11N3.C13H8N2O2.CHF3O3S.H2O.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;16-13(17)10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10;2-1(3,4)8(5,6)7;;/h1-11H;1-7H,(H,16,17);(H,5,6,7);1H2;/q;;;;+2/p-2
InChIKeyFTCGALDKMBVTQQ-UHFFFAOYSA-L
MW724.64 g/mol
LogP3.58
Rot. Bonds3

About 2,6-dipyridin-2-ylpyridine;1,10-phenanthroline-2-carboxylate;ruthenium(2+);trifluoromethanesulfonate;hydrate

2,6-dipyridin-2-ylpyridine;1,10-phenanthroline-2-carboxylate;ruthenium(2+);trifluoromethanesulfonate;hydrate (PubChem CID 139148517) has the molecular formula C29H20F3N5O6RuS and a molecular weight of 724.64 g/mol. Its IUPAC name is 2,6-dipyridin-2-ylpyridine;1,10-phenanthroline-2-carboxylate;ruthenium(2+);trifluoromethanesulfonate;hydrate.

Molecular Properties

Compound Name2,6-dipyridin-2-ylpyridine;1,10-phenanthroline-2-carboxylate;ruthenium(2+);trifluoromethanesulfonate;hydrate
PubChem CID139148517
Molecular FormulaC29H20F3N5O6RuS
Molecular Weight724.64 g/mol
Exact Mass725.01
IUPAC Name2,6-dipyridin-2-ylpyridine;1,10-phenanthroline-2-carboxylate;ruthenium(2+);trifluoromethanesulfonate;hydrate
SMILESO.O=C([O-])c1ccc2ccc3cccnc3c2n1.O=S(=O)([O-])C(F)(F)F.[Ru+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/C15H11N3.C13H8N2O2.CHF3O3S.H2O.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;16-13(17)10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10;2-1(3,4)8(5,6)7;;/h1-11H;1-7H,(H,16,17);(H,5,6,7);1H2;/q;;;;+2/p-2
InChIKeyFTCGALDKMBVTQQ-UHFFFAOYSA-L
XLogP3.58
TPSA193.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.64
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2,6-Bis[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(2,6-bis(2-phenylpropan-2-yl)pyridine);bis(iridium);tris(iridium(3+));2-phenyl-1,10-phenanthroline;tris(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);bis(pyridine-2,6-dicarboxylic acid);2-[2-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]propan-2-yl]pyridine
CID 158017284
2,6-Bis[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tris(2,6-bis(2-phenylpropan-2-yl)pyridine);1-(2,4-difluoro-5-pyrazol-1-ylbenzene-6-id-1-yl)pyrazole;iridium;tetrakis(iridium(3+));2-phenyl-1,10-phenanthroline;tris(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);pyridine-2,6-dicarboxylic acid
CID 160261657
2,6-Bis[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(2,6-bis(2-phenylpropan-2-yl)pyridine);iridium;tris(iridium(3+));2-phenyl-1,10-phenanthroline;tris(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);pyridine-2,6-dicarboxylic acid
CID 160952592
Bis(2,6-bis(2-phenylpropan-2-yl)pyridine);2-(4,5-dimethylpyrazol-2-id-3-yl)-6-[4-methyl-3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(iridium);tris(iridium(3+));2-phenyl-1,10-phenanthroline;tris(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);bis(pyridine-2,6-dicarboxylic acid);2-[2-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]propan-2-yl]pyridine
CID 162189071
bis(2-carboxyl-9-dihydroxymethyl-1,10-phenanthroline) cobalt(II) hydrate
CID 139055104
Bis[copper(I)-di-1,10-phenanthroline)]terephthalate bisperchlorate
CID 139057769
2,9-Dimethyl-1,10-phenanthrolinium bis(pyridine-2,6-dicarboxylato-kappa^3^O,N,O')ferrate(III) dihydrate
CID 139072170
Tris(1,10-phenanthrolinium) tris(pyridine-2,6-dicarboxylato)yttriumate dimethyl sulfoxide pentahydrate
CID 139073793
Tetrakis(1,10-phenanthroline)-1kappa^4^N,N';3kappa^4^N,N'-bis(mu-pyridine-2,6-dicarboxylato)-1:2kappa^5^O^2^,O^2'^: O^2^,N,O^6^;2:3kappa^5^O^2^,N,O^6^: O^6^,O^6-^-(pyridine-2,6-dicarboxylato)-2kappa^3^O^2^,N,O^6^-1,3-dicopper(II)-2-terbium(III) nitrate tetrahydrate
CID 139084251
Bis(1,10-phenanthroline-2,9-dicarboxylate);thorium(4+);trihydrate
CID 139127545
Cobalt(2+);bis(pyridine-2-carboxylate);quinoxalino[2,3-f][1,10]phenanthroline
CID 139155958
Cobalt(2+);pyrazino[2,3-f][1,10]phenanthroline;bis(pyridine-2-carboxylate)
CID 139155959

Frequently Asked Questions

What is the IUPAC name of 2,6-dipyridin-2-ylpyridine;1,10-phenanthroline-2-carboxylate;ruthenium(2+);trifluoromethanesulfonate;hydrate?
The IUPAC name of 2,6-dipyridin-2-ylpyridine;1,10-phenanthroline-2-carboxylate;ruthenium(2+);trifluoromethanesulfonate;hydrate (CID 139148517) is 2,6-dipyridin-2-ylpyridine;1,10-phenanthroline-2-carboxylate;ruthenium(2+);trifluoromethanesulfonate;hydrate.
What is the SMILES notation for 2,6-dipyridin-2-ylpyridine;1,10-phenanthroline-2-carboxylate;ruthenium(2+);trifluoromethanesulfonate;hydrate?
The canonical SMILES for 2,6-dipyridin-2-ylpyridine;1,10-phenanthroline-2-carboxylate;ruthenium(2+);trifluoromethanesulfonate;hydrate is O.O=C([O-])c1ccc2ccc3cccnc3c2n1.O=S(=O)([O-])C(F)(F)F.[Ru+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.
What is the InChIKey of 2,6-dipyridin-2-ylpyridine;1,10-phenanthroline-2-carboxylate;ruthenium(2+);trifluoromethanesulfonate;hydrate?
The InChIKey is FTCGALDKMBVTQQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H11N3.C13H8N2O2.CHF3O3S.H2O.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;16-13(17)10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10;2-1(3,4)8(5,6)7;;/h1-11H;1-7H,(H,16,17);(H,5,6,7);1H2;/q;;;;+2/p-2.
What are the key properties of 2,6-dipyridin-2-ylpyridine;1,10-phenanthroline-2-carboxylate;ruthenium(2+);trifluoromethanesulfonate;hydrate?
2,6-dipyridin-2-ylpyridine;1,10-phenanthroline-2-carboxylate;ruthenium(2+);trifluoromethanesulfonate;hydrate has a molecular weight of 724.64 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dipyridin-2-ylpyridine;1,10-phenanthroline-2-carboxylate;ruthenium(2+);trifluoromethanesulfonate;hydrate is sourced from PubChem (CID 139148517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).