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

C37H22F3N7O6RuS3 — CID 145155974

About 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[5-(5-methylthiophen-2-yl)thiophen-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-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 145155974) has the molecular formula C37H22F3N7O6RuS3 and a molecular weight of 914.89 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[5-(5-methylthiophen-2-yl)thiophen-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-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 145155974
• Molecular Formula: C37H22F3N7O6RuS3
• Molecular Weight: 914.89 g/mol
• Exact Mass: 914.98
• IUPAC Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: Cc1ccc(-c2ccc(-c3ccc(-c4cc(C(F)(F)F)n[n-]4)nc3)s2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C18H11F3N3S2.C18H11N3O6.CNS.Ru/c1-10-2-5-15(25-10)16-7-6-14(26-16)11-3-4-12(22-9-11)13-8-17(24-23-13)18(19,20)21;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;/h2-9H,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);;/q-1;;-1;+2
• InChIKey: OWIUOUHWJPNJNC-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 212.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.89
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[5-(5-methylthiophen-2-yl)thiophen-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-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 145155974) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[5-(5-methylthiophen-2-yl)thiophen-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-[5-(5-methylthiophen-2-yl)thiophen-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-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is Cc1ccc(-c2ccc(-c3ccc(-c4cc(C(F)(F)F)n[n-]4)nc3)s2)s1.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-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is OWIUOUHWJPNJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N3S2.C18H11N3O6.CNS.Ru/c1-10-2-5-15(25-10)16-7-6-14(26-16)11-3-4-12(22-9-11)13-8-17(24-23-13)18(19,20)21;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;/h2-9H,1H3;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-[5-(5-methylthiophen-2-yl)thiophen-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-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 914.89 g/mol, XLogP of 8.84, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 145155974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).