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

C39H26F3N7O6RuS — CID 145155966

About 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(1,1-dimethylinden-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-(1,1-dimethylinden-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 145155966) has the molecular formula C39H26F3N7O6RuS and a molecular weight of 878.81 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(1,1-dimethylinden-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-(1,1-dimethylinden-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 145155966
• Molecular Formula: C39H26F3N7O6RuS
• Molecular Weight: 878.81 g/mol
• Exact Mass: 879.07
• IUPAC Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(1,1-dimethylinden-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CC1(C)C(c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)=Cc2ccccc21.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C20H15F3N3.C18H11N3O6.CNS.Ru/c1-19(2)14-6-4-3-5-12(14)9-15(19)13-7-8-16(24-11-13)17-10-18(26-25-17)20(21,22)23;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;/h3-11H,1-2H3;1-8H,(H,22,23)(H,24,25)(H,26,27);;/q-1;;-1;+2
• InChIKey: UNJVELXVIWQEOH-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 212.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.81
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(1,1-dimethylinden-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-(1,1-dimethylinden-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 145155966) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(1,1-dimethylinden-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-(1,1-dimethylinden-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-(1,1-dimethylinden-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CC1(C)C(c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)=Cc2ccccc21.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-(1,1-dimethylinden-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is UNJVELXVIWQEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N3.C18H11N3O6.CNS.Ru/c1-19(2)14-6-4-3-5-12(14)9-15(19)13-7-8-16(24-11-13)17-10-18(26-25-17)20(21,22)23;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;/h3-11H,1-2H3;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-(1,1-dimethylinden-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-(1,1-dimethylinden-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 878.81 g/mol, XLogP of 7.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(1,1-dimethylinden-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 145155966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).