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

C27H18F3N7O4RuS — CID 144596622

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

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3,4-dihydropyridin-6-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 144596622) has the molecular formula C27H18F3N7O4RuS and a molecular weight of 694.62 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3,4-dihydropyridin-6-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3,4-dihydropyridin-6-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 144596622
• Molecular Formula: C27H18F3N7O4RuS
• Molecular Weight: 694.62 g/mol
• Exact Mass: 695.01
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3,4-dihydropyridin-6-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: FC(F)(F)c1cc(-c2cccc(C3=CCCC=N3)n2)[n-]n1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C14H10F3N4.C12H8N2O4.CNS.Ru/c15-14(16,17)13-8-12(20-21-13)11-6-3-5-10(19-11)9-4-1-2-7-18-9;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2-1-3;/h3-8H,1-2H2;1-6H,(H,15,16)(H,17,18);;/q-1;;-1;+2
• InChIKey: SFFOSHKMGIAJRL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 174.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.62
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3,4-dihydropyridin-6-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3,4-dihydropyridin-6-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 144596622) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3,4-dihydropyridin-6-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3,4-dihydropyridin-6-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3,4-dihydropyridin-6-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is FC(F)(F)c1cc(-c2cccc(C3=CCCC=N3)n2)[n-]n1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3,4-dihydropyridin-6-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is SFFOSHKMGIAJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N4.C12H8N2O4.CNS.Ru/c15-14(16,17)13-8-12(20-21-13)11-6-3-5-10(19-11)9-4-1-2-7-18-9;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2-1-3;/h3-8H,1-2H2;1-6H,(H,15,16)(H,17,18);;/q-1;;-1;+2.

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

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3,4-dihydropyridin-6-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 694.62 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3,4-dihydropyridin-6-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 144596622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).