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

C36H28F3N7O6RuSSe — CID 145155890

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

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;5-(5-ethylselenophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate (PubChem CID 145155890) has the molecular formula C36H28F3N7O6RuSSe and a molecular weight of 923.75 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;5-(5-ethylselenophen-2-yl)-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;ethane;5-(5-ethylselenophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate
• PubChem CID: 145155890
• Molecular Formula: C36H28F3N7O6RuSSe
• Molecular Weight: 923.75 g/mol
• Exact Mass: 925.00
• IUPAC Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;5-(5-ethylselenophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate
• SMILES: CC.CCc1ccc(-c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)[se]1.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru+2]
• InChI: InChI=1S/C18H11N3O6.C15H11F3N3Se.C2H6.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;1-2-10-4-6-13(22-10)9-3-5-11(19-8-9)12-7-14(21-20-12)15(16,17)18;1-2;2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);3-8H,2H2,1H3;1-2H3;3H;/q;-1;;;+2/p-1
• InChIKey: KCJAKBQRFVXFMP-UHFFFAOYSA-M
• XLogP: 6.74
• TPSA: 214.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.75
LogP ≤ 5	6.74
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': 'heavy_metal', '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;ethane;5-(5-ethylselenophen-2-yl)-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;ethane;5-(5-ethylselenophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate (CID 145155890) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;5-(5-ethylselenophen-2-yl)-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;ethane;5-(5-ethylselenophen-2-yl)-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;ethane;5-(5-ethylselenophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate is CC.CCc1ccc(-c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)[se]1.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;ethane;5-(5-ethylselenophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate?

The InChIKey is KCJAKBQRFVXFMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H11N3O6.C15H11F3N3Se.C2H6.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;1-2-10-4-6-13(22-10)9-3-5-11(19-8-9)12-7-14(21-20-12)15(16,17)18;1-2;2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);3-8H,2H2,1H3;1-2H3;3H;/q;-1;;;+2/p-1.

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

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;5-(5-ethylselenophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate has a molecular weight of 923.75 g/mol, XLogP of 6.74, 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;ethane;5-(5-ethylselenophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);thiocyanate is sourced from PubChem (CID 145155890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).