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

C42H36F3N7O8RuS2 — CID 145155790

About 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-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-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 145155790) has the molecular formula C42H36F3N7O8RuS2 and a molecular weight of 988.99 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-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-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 145155790
• Molecular Formula: C42H36F3N7O8RuS2
• Molecular Weight: 988.99 g/mol
• Exact Mass: 989.11
• IUPAC Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCCCc1sc(-c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)c2c1OCCO2.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C23H25F3N3O2S.C18H11N3O6.CNS.Ru/c1-2-3-4-5-6-7-8-18-20-21(31-12-11-30-20)22(32-18)15-9-10-16(27-14-15)17-13-19(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;/h9-10,13-14H,2-8,11-12H2,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);;/q-1;;-1;+2
• InChIKey: KMBOBLAGDOIVOS-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 231.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.99
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-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-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 145155790) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-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-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-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-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCCCc1sc(-c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)c2c1OCCO2.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-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is KMBOBLAGDOIVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N3O2S.C18H11N3O6.CNS.Ru/c1-2-3-4-5-6-7-8-18-20-21(31-12-11-30-20)22(32-18)15-9-10-16(27-14-15)17-13-19(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;/h9-10,13-14H,2-8,11-12H2,1H3;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-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-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-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 988.99 g/mol, XLogP of 9.48, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 145155790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).