2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[1-ethyl-5-(2-methylpropyl)pyrrol-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C38H31F3N8O6RuS — CID 145155971

About 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[1-ethyl-5-(2-methylpropyl)pyrrol-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[1-ethyl-5-(2-methylpropyl)pyrrol-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 145155971) has the molecular formula C38H31F3N8O6RuS and a molecular weight of 885.85 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[1-ethyl-5-(2-methylpropyl)pyrrol-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[1-ethyl-5-(2-methylpropyl)pyrrol-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 145155971
• Molecular Formula: C38H31F3N8O6RuS
• Molecular Weight: 885.85 g/mol
• Exact Mass: 886.11
• IUPAC Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[1-ethyl-5-(2-methylpropyl)pyrrol-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CCn1c(CC(C)C)ccc1-c1ccc(-c2cc(C(F)(F)F)n[n-]2)nc1.O=C(O)c1ccnc(-c2cc(C(=O)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;22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;2-1-3;/h5-8,10-12H,4,9H2,1-3H3;1-8H,(H,22,23)(H,24,25)(H,26,27);;/q-1;;-1;+2
• InChIKey: AIRQQLOCVFXBQD-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 217.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.85
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_C(8)', '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 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[1-ethyl-5-(2-methylpropyl)pyrrol-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[1-ethyl-5-(2-methylpropyl)pyrrol-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 145155971) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[1-ethyl-5-(2-methylpropyl)pyrrol-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[1-ethyl-5-(2-methylpropyl)pyrrol-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The canonical SMILES for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[1-ethyl-5-(2-methylpropyl)pyrrol-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCn1c(CC(C)C)ccc1-c1ccc(-c2cc(C(F)(F)F)n[n-]2)nc1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[1-ethyl-5-(2-methylpropyl)pyrrol-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is AIRQQLOCVFXBQD-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;22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;2-1-3;/h5-8,10-12H,4,9H2,1-3H3;1-8H,(H,22,23)(H,24,25)(H,26,27);;/q-1;;-1;+2.

What are the key properties of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[1-ethyl-5-(2-methylpropyl)pyrrol-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[1-ethyl-5-(2-methylpropyl)pyrrol-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 885.85 g/mol, XLogP of 7.76, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[1-ethyl-5-(2-methylpropyl)pyrrol-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 145155971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).