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

C40H28F3N7O6RuS3 — CID 140822207

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

5-[5-(5-butylthiophen-2-yl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (PubChem CID 140822207) has the molecular formula C40H28F3N7O6RuS3 and a molecular weight of 956.97 g/mol. Its IUPAC name is 5-[5-(5-butylthiophen-2-yl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 5-[5-(5-butylthiophen-2-yl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• PubChem CID: 140822207
• Molecular Formula: C40H28F3N7O6RuS3
• Molecular Weight: 956.97 g/mol
• Exact Mass: 957.03
• IUPAC Name: 5-[5-(5-butylthiophen-2-yl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• SMILES: CCCCc1ccc(-c2ccc(-c3ccc(-c4cc(C(F)(F)F)n[n-]4)nc3)s2)s1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C21H17F3N3S2.C18H11N3O6.CNS.Ru/c1-2-3-4-14-6-8-18(28-14)19-10-9-17(29-19)13-5-7-15(25-12-13)16-11-20(27-26-16)21(22,23)24;22-9-26-12-2-4-20-15(6-12)17-8-13(27-10-23)7-16(21-17)14-5-11(18(24)25)1-3-19-14;2-1-3;/h5-12H,2-4H2,1H3;1-10H,(H,24,25);;/q-1;;-1;+2
• InChIKey: PYTSVTWWZXFYIF-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 190.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.97
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[5-(5-butylthiophen-2-yl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (CID 140822207) is 5-[5-(5-butylthiophen-2-yl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

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

The canonical SMILES for 5-[5-(5-butylthiophen-2-yl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is CCCCc1ccc(-c2ccc(-c3ccc(-c4cc(C(F)(F)F)n[n-]4)nc3)s2)s1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2].

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

The InChIKey is PYTSVTWWZXFYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N3S2.C18H11N3O6.CNS.Ru/c1-2-3-4-14-6-8-18(28-14)19-10-9-17(29-19)13-5-7-15(25-12-13)16-11-20(27-26-16)21(22,23)24;22-9-26-12-2-4-20-15(6-12)17-8-13(27-10-23)7-16(21-17)14-5-11(18(24)25)1-3-19-14;2-1-3;/h5-12H,2-4H2,1H3;1-10H,(H,24,25);;/q-1;;-1;+2.

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

5-[5-(5-butylthiophen-2-yl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate has a molecular weight of 956.97 g/mol, XLogP of 9.55, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(5-butylthiophen-2-yl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140822207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).