4-[3-(methoxymethyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

C32H22F3N7O3RuS2 — CID 140655783

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

4-[3-(methoxymethyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (PubChem CID 140655783) has the molecular formula C32H22F3N7O3RuS2 and a molecular weight of 774.77 g/mol. Its IUPAC name is 4-[3-(methoxymethyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 4-[3-(methoxymethyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• PubChem CID: 140655783
• Molecular Formula: C32H22F3N7O3RuS2
• Molecular Weight: 774.77 g/mol
• Exact Mass: 775.02
• IUPAC Name: 4-[3-(methoxymethyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• SMILES: COCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C16H11N3O2.C15H11F3N3OS.CNS.Ru/c20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;1-22-8-10-3-5-23-14(10)9-2-4-19-11(6-9)12-7-13(21-20-12)15(16,17)18;2-1-3;/h1-10H,(H,20,21);2-7H,8H2,1H3;;/q;2*-1;+2
• InChIKey: VZDMQBLSDOWGDT-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 147.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.77
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 4-[3-(methoxymethyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The IUPAC name of 4-[3-(methoxymethyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (CID 140655783) is 4-[3-(methoxymethyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

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

The canonical SMILES for 4-[3-(methoxymethyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is COCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2].

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

The InChIKey is VZDMQBLSDOWGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2.C15H11F3N3OS.CNS.Ru/c20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;1-22-8-10-3-5-23-14(10)9-2-4-19-11(6-9)12-7-13(21-20-12)15(16,17)18;2-1-3;/h1-10H,(H,20,21);2-7H,8H2,1H3;;/q;2*-1;+2.

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

4-[3-(methoxymethyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate has a molecular weight of 774.77 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(methoxymethyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140655783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).