2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;octyl 2-(4-octoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate

C42H48N6O8RuS2 — CID 59469751

About 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;octyl 2-(4-octoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;octyl 2-(4-octoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate (PubChem CID 59469751) has the molecular formula C42H48N6O8RuS2 and a molecular weight of 930.08 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;octyl 2-(4-octoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;octyl 2-(4-octoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate
• PubChem CID: 59469751
• Molecular Formula: C42H48N6O8RuS2
• Molecular Weight: 930.08 g/mol
• Exact Mass: 930.20
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;octyl 2-(4-octoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate
• SMILES: CCCCCCCCOC(=O)c1ccnc(-c2cc(C(=O)OCCCCCCCC)ccn2)c1.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C28H40N2O4.C12H8N2O4.CHNS.CNS.Ru/c1-3-5-7-9-11-13-19-33-27(31)23-15-17-29-25(21-23)26-22-24(16-18-30-26)28(32)34-20-14-12-10-8-6-4-2;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h15-18,21-22H,3-14,19-20H2,1-2H3;1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1
• InChIKey: FQUBHYYUXZWFGB-UHFFFAOYSA-M
• XLogP: 9.39
• TPSA: 224.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.08
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;octyl 2-(4-octoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;octyl 2-(4-octoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate (CID 59469751) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;octyl 2-(4-octoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;octyl 2-(4-octoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;octyl 2-(4-octoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate is CCCCCCCCOC(=O)c1ccnc(-c2cc(C(=O)OCCCCCCCC)ccn2)c1.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;octyl 2-(4-octoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate?

The InChIKey is FQUBHYYUXZWFGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H40N2O4.C12H8N2O4.CHNS.CNS.Ru/c1-3-5-7-9-11-13-19-33-27(31)23-15-17-29-25(21-23)26-22-24(16-18-30-26)28(32)34-20-14-12-10-8-6-4-2;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h15-18,21-22H,3-14,19-20H2,1-2H3;1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1.

What are the key properties of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;octyl 2-(4-octoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate?

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;octyl 2-(4-octoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate has a molecular weight of 930.08 g/mol, XLogP of 9.39, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;octyl 2-(4-octoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate is sourced from PubChem (CID 59469751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).