2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(1+);1,1,1-trifluoropentane-2,4-dione;thiocyanate

C24H14F3N4O8RuS-2 — CID 58831443

IUPAC2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(1+);1,1,1-trifluoropentane-2,4-dione;thiocyanate
SMILESCC(=O)CC(=O)C(F)(F)F.N#C[S-].O=C([O-])c1ccnc(-c2cc(C(=O)[O-])cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru+]
InChIInChI=1S/C18H11N3O6.C5H5F3O2.CHNS.Ru/c22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;1-3(9)2-4(10)5(6,7)8;2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);2H2,1H3;3H;/q;;;+1/p-3
InChIKeyJYWAAYRWXOXKMU-UHFFFAOYSA-K
MW676.53 g/mol
LogP0.74
Rot. Bonds7

About 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(1+);1,1,1-trifluoropentane-2,4-dione;thiocyanate

2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(1+);1,1,1-trifluoropentane-2,4-dione;thiocyanate (PubChem CID 58831443) has the molecular formula C24H14F3N4O8RuS-2 and a molecular weight of 676.53 g/mol. Its IUPAC name is 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(1+);1,1,1-trifluoropentane-2,4-dione;thiocyanate.

Molecular Properties

Compound Name2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(1+);1,1,1-trifluoropentane-2,4-dione;thiocyanate
PubChem CID58831443
Molecular FormulaC24H14F3N4O8RuS-2
Molecular Weight676.53 g/mol
Exact Mass676.95
IUPAC Name2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(1+);1,1,1-trifluoropentane-2,4-dione;thiocyanate
SMILESCC(=O)CC(=O)C(F)(F)F.N#C[S-].O=C([O-])c1ccnc(-c2cc(C(=O)[O-])cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru+]
InChIInChI=1S/C18H11N3O6.C5H5F3O2.CHNS.Ru/c22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;1-3(9)2-4(10)5(6,7)8;2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);2H2,1H3;3H;/q;;;+1/p-3
InChIKeyJYWAAYRWXOXKMU-UHFFFAOYSA-K
XLogP0.74
TPSA214.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.53
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(1+);1,1,1-trifluoropentane-2,4-dione;thiocyanate with MolForge

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Related Compounds

2,2':6',2''-Terpyridine-4'-carboxylic Acid
CID 2762749
Bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)
CID 10985370
2-[6-(6-Fluoro-3-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid
CID 168275402
2-(6-Pyridin-3-yl-2-pyridinyl)pyridine-4-carboxylic acid
CID 168282305
[2,2':6',2''-Terpyridine]-4,4',4''-tricarboxylic acid
CID 11233869
2-(3-Pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid
CID 90992560
Bis(2,2'-bipyridyl-4,4'-dicarboxylate) ruthenium
CID 129664332
cis-Bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)
CID 15972006
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 57937094
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-pyridin-2-ylpyridine;ruthenium(1+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58510475
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(1+)
CID 58510481
Bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
CID 60017239

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(1+);1,1,1-trifluoropentane-2,4-dione;thiocyanate?
The IUPAC name of 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(1+);1,1,1-trifluoropentane-2,4-dione;thiocyanate (CID 58831443) is 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(1+);1,1,1-trifluoropentane-2,4-dione;thiocyanate.
What is the SMILES notation for 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(1+);1,1,1-trifluoropentane-2,4-dione;thiocyanate?
The canonical SMILES for 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(1+);1,1,1-trifluoropentane-2,4-dione;thiocyanate is CC(=O)CC(=O)C(F)(F)F.N#C[S-].O=C([O-])c1ccnc(-c2cc(C(=O)[O-])cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru+].
What is the InChIKey of 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(1+);1,1,1-trifluoropentane-2,4-dione;thiocyanate?
The InChIKey is JYWAAYRWXOXKMU-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H11N3O6.C5H5F3O2.CHNS.Ru/c22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;1-3(9)2-4(10)5(6,7)8;2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);2H2,1H3;3H;/q;;;+1/p-3.
What are the key properties of 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(1+);1,1,1-trifluoropentane-2,4-dione;thiocyanate?
2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(1+);1,1,1-trifluoropentane-2,4-dione;thiocyanate has a molecular weight of 676.53 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(1+);1,1,1-trifluoropentane-2,4-dione;thiocyanate is sourced from PubChem (CID 58831443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).