2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C42H35F3N7O8RuS2- — CID 145051348

About 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 145051348) has the molecular formula C42H35F3N7O8RuS2- and a molecular weight of 987.98 g/mol. Its IUPAC name is 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 145051348
• Molecular Formula: C42H35F3N7O8RuS2-
• Molecular Weight: 987.98 g/mol
• Exact Mass: 988.10
• IUPAC Name: 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1sc(/C=C/c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)c2c1OCCO2.O=C(O)C1=CC[N-]C(c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)=C1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C23H23F3N3O2S.C18H12N3O6.CNS.Ru/c1-2-3-4-5-6-18-21-22(31-12-11-30-21)19(32-18)10-8-15-7-9-16(27-14-15)17-13-20(29-28-17)23(24,25)26;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;/h7-10,13-14H,2-6,11-12H2,1H3;1-3,5-8H,4H2,(H,22,23)(H,24,25)(H,26,27);;/q3*-1;+2/b10-8+
• InChIKey: KBYLXSRQBGKWNM-WDMODZRLSA-N
• XLogP: 9.18
• TPSA: 232.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.98
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(4-carboxy-2H-pyridin-1-id-6-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 145051348) is 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The canonical SMILES for 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCc1sc(/C=C/c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)c2c1OCCO2.O=C(O)C1=CC[N-]C(c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)=C1.[N-]=C=S.[Ru+2].

What is the InChIKey of 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is KBYLXSRQBGKWNM-WDMODZRLSA-N. The full InChI is InChI=1S/C23H23F3N3O2S.C18H12N3O6.CNS.Ru/c1-2-3-4-5-6-18-21-22(31-12-11-30-21)19(32-18)10-8-15-7-9-16(27-14-15)17-13-20(29-28-17)23(24,25)26;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;/h7-10,13-14H,2-6,11-12H2,1H3;1-3,5-8H,4H2,(H,22,23)(H,24,25)(H,26,27);;/q3*-1;+2/b10-8+;;;.

What are the key properties of 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 987.98 g/mol, XLogP of 9.18, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 145051348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).