4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

C42H30F3N7O6RuS2 — CID 140701055

About 4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-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 140701055) has the molecular formula C42H30F3N7O6RuS2 and a molecular weight of 950.94 g/mol. Its IUPAC name is 4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-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-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-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: 140701055
• Molecular Formula: C42H30F3N7O6RuS2
• Molecular Weight: 950.94 g/mol
• Exact Mass: 951.07
• IUPAC Name: 4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• SMILES: COc1ccc(-c2sc(/C=C/c3ccnc(-c4cc(C(F)(F)F)n[n-]4)c3)c3c2OCCO3)c(OC)c1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C25H19F3N3O4S.C16H11N3O2.CNS.Ru/c1-32-15-4-5-16(19(12-15)33-2)24-23-22(34-9-10-35-23)20(36-24)6-3-14-7-8-29-17(11-14)18-13-21(31-30-18)25(26,27)28;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h3-8,11-13H,9-10H2,1-2H3;1-10H,(H,20,21);;/q-1;;-1;+2/b6-3+
• InChIKey: WVMKBGVPJRZPBU-LESCHLGKSA-N
• XLogP: 9.37
• TPSA: 175.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.94
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-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-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (CID 140701055) is 4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-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-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-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-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is COc1ccc(-c2sc(/C=C/c3ccnc(-c4cc(C(F)(F)F)n[n-]4)c3)c3c2OCCO3)c(OC)c1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-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 WVMKBGVPJRZPBU-LESCHLGKSA-N. The full InChI is InChI=1S/C25H19F3N3O4S.C16H11N3O2.CNS.Ru/c1-32-15-4-5-16(19(12-15)33-2)24-23-22(34-9-10-35-23)20(36-24)6-3-14-7-8-29-17(11-14)18-13-21(31-30-18)25(26,27)28;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h3-8,11-13H,9-10H2,1-2H3;1-10H,(H,20,21);;/q-1;;-1;+2/b6-3+;;;.

What are the key properties of 4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-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 950.94 g/mol, XLogP of 9.37, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-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 140701055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).