5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-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

C41H36F3N7O6RuS2 — CID 140822263

About 5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-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-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-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 140822263) has the molecular formula C41H36F3N7O6RuS2 and a molecular weight of 944.98 g/mol. Its IUPAC name is 5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-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-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-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: 140822263
• Molecular Formula: C41H36F3N7O6RuS2
• Molecular Weight: 944.98 g/mol
• Exact Mass: 945.12
• IUPAC Name: 5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-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: CCCCC(CC)Cc1ccc(-c2ccc(-c3[n-]nc(C(F)(F)F)c3C)nc2)s1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C22H25F3N3S.C18H11N3O6.CNS.Ru/c1-4-6-7-15(5-2)12-17-9-11-19(29-17)16-8-10-18(26-13-16)20-14(3)21(28-27-20)22(23,24)25;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;/h8-11,13,15H,4-7,12H2,1-3H3;1-10H,(H,24,25);;/q-1;;-1;+2
• InChIKey: JOALNXYTYYORQW-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 190.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.98
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-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-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-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 140822263) is 5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-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-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-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-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-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 CCCCC(CC)Cc1ccc(-c2ccc(-c3[n-]nc(C(F)(F)F)c3C)nc2)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-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-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 JOALNXYTYYORQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N3S.C18H11N3O6.CNS.Ru/c1-4-6-7-15(5-2)12-17-9-11-19(29-17)16-8-10-18(26-13-16)20-14(3)21(28-27-20)22(23,24)25;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;/h8-11,13,15H,4-7,12H2,1-3H3;1-10H,(H,24,25);;/q-1;;-1;+2.

What are the key properties of 5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-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-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-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 944.98 g/mol, XLogP of 9.55, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-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 140822263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).