2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate

C40H30F3N7O6RuS — CID 145155913

About 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate (PubChem CID 145155913) has the molecular formula C40H30F3N7O6RuS and a molecular weight of 894.85 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate.

Molecular Properties

• Compound Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate
• PubChem CID: 145155913
• Molecular Formula: C40H30F3N7O6RuS
• Molecular Weight: 894.85 g/mol
• Exact Mass: 895.10
• IUPAC Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate
• SMILES: CC(C)(C)c1ccc(/C=C/c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)cc1.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru+2]
• InChI: InChI=1S/C21H19F3N3.C18H11N3O6.CHNS.Ru/c1-20(2,3)16-9-6-14(7-10-16)4-5-15-8-11-17(25-13-15)18-12-19(27-26-18)21(22,23)24;22-16(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;2-1-3;/h4-13H,1-3H3;1-8H,(H,22,23)(H,24,25)(H,26,27);3H;/q-1;;;+2/p-1/b5-4+
• InChIKey: ZGAOWPSISBPTIZ-WVFFXBQBSA-M
• XLogP: 7.90
• TPSA: 214.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.85
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate?

The IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate (CID 145155913) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate.

What is the SMILES notation for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate?

The canonical SMILES for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate is CC(C)(C)c1ccc(/C=C/c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)cc1.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru+2].

What is the InChIKey of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate?

The InChIKey is ZGAOWPSISBPTIZ-WVFFXBQBSA-M. The full InChI is InChI=1S/C21H19F3N3.C18H11N3O6.CHNS.Ru/c1-20(2,3)16-9-6-14(7-10-16)4-5-15-8-11-17(25-13-15)18-12-19(27-26-18)21(22,23)24;22-16(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;2-1-3;/h4-13H,1-3H3;1-8H,(H,22,23)(H,24,25)(H,26,27);3H;/q-1;;;+2/p-1/b5-4+;;;.

What are the key properties of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate?

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate has a molecular weight of 894.85 g/mol, XLogP of 7.90, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate is sourced from PubChem (CID 145155913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).