7-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thieno[3,4-b]pyrazine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

C38H26F3N9O6RuS2 — CID 140822246

About 7-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thieno[3,4-b]pyrazine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

7-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thieno[3,4-b]pyrazine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (PubChem CID 140822246) has the molecular formula C38H26F3N9O6RuS2 and a molecular weight of 926.88 g/mol. Its IUPAC name is 7-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thieno[3,4-b]pyrazine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 7-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thieno[3,4-b]pyrazine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• PubChem CID: 140822246
• Molecular Formula: C38H26F3N9O6RuS2
• Molecular Weight: 926.88 g/mol
• Exact Mass: 927.04
• IUPAC Name: 7-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thieno[3,4-b]pyrazine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• SMILES: CCCCc1sc(-c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)c2nccnc12.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C19H15F3N5S.C18H11N3O6.CNS.Ru/c1-2-3-4-14-16-17(24-8-7-23-16)18(28-14)11-5-6-12(25-10-11)13-9-15(27-26-13)19(20,21)22;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;/h5-10H,2-4H2,1H3;1-10H,(H,24,25);;/q-1;;-1;+2
• InChIKey: SEUHEAGWFWGUJI-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 216.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.88
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 7-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thieno[3,4-b]pyrazine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The IUPAC name of 7-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thieno[3,4-b]pyrazine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (CID 140822246) is 7-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thieno[3,4-b]pyrazine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 7-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thieno[3,4-b]pyrazine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The canonical SMILES for 7-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thieno[3,4-b]pyrazine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is CCCCc1sc(-c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)c2nccnc12.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 7-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thieno[3,4-b]pyrazine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The InChIKey is SEUHEAGWFWGUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N5S.C18H11N3O6.CNS.Ru/c1-2-3-4-14-16-17(24-8-7-23-16)18(28-14)11-5-6-12(25-10-11)13-9-15(27-26-13)19(20,21)22;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;/h5-10H,2-4H2,1H3;1-10H,(H,24,25);;/q-1;;-1;+2.

What are the key properties of 7-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thieno[3,4-b]pyrazine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

7-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thieno[3,4-b]pyrazine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate has a molecular weight of 926.88 g/mol, XLogP of 7.76, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thieno[3,4-b]pyrazine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140822246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).