2-(4-carboxy-2H-pyridin-1-id-2-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(5-propoxythiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate

C35H27F3N7O7RuS2 — CID 145155833

About 2-(4-carboxy-2H-pyridin-1-id-2-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(5-propoxythiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate

2-(4-carboxy-2H-pyridin-1-id-2-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(5-propoxythiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate (PubChem CID 145155833) has the molecular formula C35H27F3N7O7RuS2 and a molecular weight of 879.84 g/mol. Its IUPAC name is 2-(4-carboxy-2H-pyridin-1-id-2-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(5-propoxythiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2H-pyridin-1-id-2-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(5-propoxythiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate
• PubChem CID: 145155833
• Molecular Formula: C35H27F3N7O7RuS2
• Molecular Weight: 879.84 g/mol
• Exact Mass: 880.04
• IUPAC Name: 2-(4-carboxy-2H-pyridin-1-id-2-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(5-propoxythiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate
• SMILES: N#C[S-].O=C(O)C1=CC(c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)[N-]C=C1.[H]/N=C(/C=C(\[NH-])c1ccc(-c2ccc(OCCC)s2)cn1)C(F)(F)F.[Ru+3]
• InChI: InChI=1S/C18H12N3O6.C16H15F3N3OS.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;1-2-7-23-15-6-5-13(24-15)10-3-4-12(22-9-10)11(20)8-14(21)16(17,18)19;2-1-3;/h1-8,12H,(H,22,23)(H,24,25)(H,26,27);3-6,8-9,20-21H,2,7H2,1H3;3H;/q2*-1;;+3/p-1/b;11-8-,21-14-
• InChIKey: AYVGKEGDXUJWSZ-FPYLKWBDSA-M
• XLogP: 8.08
• TPSA: 245.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.84
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2H-pyridin-1-id-2-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(5-propoxythiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate?

The IUPAC name of 2-(4-carboxy-2H-pyridin-1-id-2-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(5-propoxythiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate (CID 145155833) is 2-(4-carboxy-2H-pyridin-1-id-2-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(5-propoxythiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate.

What is the SMILES notation for 2-(4-carboxy-2H-pyridin-1-id-2-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(5-propoxythiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate?

The canonical SMILES for 2-(4-carboxy-2H-pyridin-1-id-2-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(5-propoxythiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate is N#C[S-].O=C(O)C1=CC(c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)[N-]C=C1.[H]/N=C(/C=C(\[NH-])c1ccc(-c2ccc(OCCC)s2)cn1)C(F)(F)F.[Ru+3].

What is the InChIKey of 2-(4-carboxy-2H-pyridin-1-id-2-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(5-propoxythiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate?

The InChIKey is AYVGKEGDXUJWSZ-FPYLKWBDSA-M. The full InChI is InChI=1S/C18H12N3O6.C16H15F3N3OS.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;1-2-7-23-15-6-5-13(24-15)10-3-4-12(22-9-10)11(20)8-14(21)16(17,18)19;2-1-3;/h1-8,12H,(H,22,23)(H,24,25)(H,26,27);3-6,8-9,20-21H,2,7H2,1H3;3H;/q2*-1;;+3/p-1/b;11-8-,21-14-;;.

What are the key properties of 2-(4-carboxy-2H-pyridin-1-id-2-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(5-propoxythiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate?

2-(4-carboxy-2H-pyridin-1-id-2-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(5-propoxythiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate has a molecular weight of 879.84 g/mol, XLogP of 8.08, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2H-pyridin-1-id-2-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(5-propoxythiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate is sourced from PubChem (CID 145155833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).