2-(4-carboxy-2-pyridinyl)-6-[N-(1-cyanoethenyl)-C-ethenylcarbonimidoyl]pyridine-4-carboxylic acid;ethane;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;thiocyanate

C30H23F3N8O4RuS — CID 144596534

IUPAC2-(4-carboxy-2-pyridinyl)-6-[N-(1-cyanoethenyl)-C-ethenylcarbonimidoyl]pyridine-4-carboxylic acid;ethane;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;thiocyanate
SMILESC=C/C(=N\C(=C)C#N)c1cc(C(=O)O)cc(-c2cc(C(=O)O)ccn2)n1.CC.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.N#C[S-].[Ru+2]
InChIInChI=1S/C18H12N4O4.C9H5F3N3.C2H6.CHNS.Ru/c1-3-13(21-10(2)9-19)15-7-12(18(25)26)8-16(22-15)14-6-11(17(23)24)4-5-20-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-2;2-1-3;/h3-8H,1-2H2,(H,23,24)(H,25,26);1-5H;1-2H3;3H;/q;-1;;;+2/p-1/b21-13+;;;;
InChIKeyOOLNRIIIHLWOII-AQXDHTRASA-M
MW749.70 g/mol
LogP5.71
Rot. Bonds7

About 2-(4-carboxy-2-pyridinyl)-6-[N-(1-cyanoethenyl)-C-ethenylcarbonimidoyl]pyridine-4-carboxylic acid;ethane;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;thiocyanate

2-(4-carboxy-2-pyridinyl)-6-[N-(1-cyanoethenyl)-C-ethenylcarbonimidoyl]pyridine-4-carboxylic acid;ethane;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;thiocyanate (PubChem CID 144596534) has the molecular formula C30H23F3N8O4RuS and a molecular weight of 749.70 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[N-(1-cyanoethenyl)-C-ethenylcarbonimidoyl]pyridine-4-carboxylic acid;ethane;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;thiocyanate.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[N-(1-cyanoethenyl)-C-ethenylcarbonimidoyl]pyridine-4-carboxylic acid;ethane;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;thiocyanate
PubChem CID144596534
Molecular FormulaC30H23F3N8O4RuS
Molecular Weight749.70 g/mol
Exact Mass750.06
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[N-(1-cyanoethenyl)-C-ethenylcarbonimidoyl]pyridine-4-carboxylic acid;ethane;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;thiocyanate
SMILESC=C/C(=N\C(=C)C#N)c1cc(C(=O)O)cc(-c2cc(C(=O)O)ccn2)n1.CC.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.N#C[S-].[Ru+2]
InChIInChI=1S/C18H12N4O4.C9H5F3N3.C2H6.CHNS.Ru/c1-3-13(21-10(2)9-19)15-7-12(18(25)26)8-16(22-15)14-6-11(17(23)24)4-5-20-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-2;2-1-3;/h3-8H,1-2H2,(H,23,24)(H,25,26);1-5H;1-2H3;3H;/q;-1;;;+2/p-1/b21-13+;;;;
InChIKeyOOLNRIIIHLWOII-AQXDHTRASA-M
XLogP5.71
TPSA200.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.70
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;chlororuthenium(1+);2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57937090
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
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
6-Methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
CID 134340639
6-Methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
CID 134340756
2-[2-(3,3,3-Trifluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
CID 135308294
2-[1-(8,8,8-Trifluorooctyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
CID 135308331
2-[1-(2,2,2-Trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
CID 135308368
2-[1-(9-Fluorononyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
CID 135308384
2-[2-(2,2,2-Trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
CID 135308386

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[N-(1-cyanoethenyl)-C-ethenylcarbonimidoyl]pyridine-4-carboxylic acid;ethane;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;thiocyanate?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[N-(1-cyanoethenyl)-C-ethenylcarbonimidoyl]pyridine-4-carboxylic acid;ethane;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;thiocyanate (CID 144596534) is 2-(4-carboxy-2-pyridinyl)-6-[N-(1-cyanoethenyl)-C-ethenylcarbonimidoyl]pyridine-4-carboxylic acid;ethane;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;thiocyanate.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[N-(1-cyanoethenyl)-C-ethenylcarbonimidoyl]pyridine-4-carboxylic acid;ethane;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;thiocyanate?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[N-(1-cyanoethenyl)-C-ethenylcarbonimidoyl]pyridine-4-carboxylic acid;ethane;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;thiocyanate is C=C/C(=N\C(=C)C#N)c1cc(C(=O)O)cc(-c2cc(C(=O)O)ccn2)n1.CC.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.N#C[S-].[Ru+2].
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[N-(1-cyanoethenyl)-C-ethenylcarbonimidoyl]pyridine-4-carboxylic acid;ethane;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;thiocyanate?
The InChIKey is OOLNRIIIHLWOII-AQXDHTRASA-M. The full InChI is InChI=1S/C18H12N4O4.C9H5F3N3.C2H6.CHNS.Ru/c1-3-13(21-10(2)9-19)15-7-12(18(25)26)8-16(22-15)14-6-11(17(23)24)4-5-20-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-2;2-1-3;/h3-8H,1-2H2,(H,23,24)(H,25,26);1-5H;1-2H3;3H;/q;-1;;;+2/p-1/b21-13+;;;;.
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[N-(1-cyanoethenyl)-C-ethenylcarbonimidoyl]pyridine-4-carboxylic acid;ethane;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;thiocyanate?
2-(4-carboxy-2-pyridinyl)-6-[N-(1-cyanoethenyl)-C-ethenylcarbonimidoyl]pyridine-4-carboxylic acid;ethane;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;thiocyanate has a molecular weight of 749.70 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)-6-[N-(1-cyanoethenyl)-C-ethenylcarbonimidoyl]pyridine-4-carboxylic acid;ethane;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;thiocyanate is sourced from PubChem (CID 144596534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).