5-[1-ethyl-5-(2-methylpropyl)pyrrol-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

C38H31F3N8O6RuS — CID 140822236

About 5-[1-ethyl-5-(2-methylpropyl)pyrrol-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-[1-ethyl-5-(2-methylpropyl)pyrrol-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 140822236) has the molecular formula C38H31F3N8O6RuS and a molecular weight of 885.85 g/mol. Its IUPAC name is 5-[1-ethyl-5-(2-methylpropyl)pyrrol-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-[1-ethyl-5-(2-methylpropyl)pyrrol-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: 140822236
• Molecular Formula: C38H31F3N8O6RuS
• Molecular Weight: 885.85 g/mol
• Exact Mass: 886.11
• IUPAC Name: 5-[1-ethyl-5-(2-methylpropyl)pyrrol-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: CCn1c(CC(C)C)ccc1-c1ccc(-c2cc(C(F)(F)F)n[n-]2)nc1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C19H20F3N4.C18H11N3O6.CNS.Ru/c1-4-26-14(9-12(2)3)6-8-17(26)13-5-7-15(23-11-13)16-10-18(25-24-16)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;/h5-8,10-12H,4,9H2,1-3H3;1-10H,(H,24,25);;/q-1;;-1;+2
• InChIKey: NDAIVVAREICZKL-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 195.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.85
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}, {'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-[1-ethyl-5-(2-methylpropyl)pyrrol-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-[1-ethyl-5-(2-methylpropyl)pyrrol-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 140822236) is 5-[1-ethyl-5-(2-methylpropyl)pyrrol-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-[1-ethyl-5-(2-methylpropyl)pyrrol-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-[1-ethyl-5-(2-methylpropyl)pyrrol-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 CCn1c(CC(C)C)ccc1-c1ccc(-c2cc(C(F)(F)F)n[n-]2)nc1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 5-[1-ethyl-5-(2-methylpropyl)pyrrol-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 NDAIVVAREICZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N4.C18H11N3O6.CNS.Ru/c1-4-26-14(9-12(2)3)6-8-17(26)13-5-7-15(23-11-13)16-10-18(25-24-16)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;/h5-8,10-12H,4,9H2,1-3H3;1-10H,(H,24,25);;/q-1;;-1;+2.

What are the key properties of 5-[1-ethyl-5-(2-methylpropyl)pyrrol-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-[1-ethyl-5-(2-methylpropyl)pyrrol-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 885.85 g/mol, XLogP of 7.44, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-ethyl-5-(2-methylpropyl)pyrrol-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 140822236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).