bis(2-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate

C42H50N8O8RuS2 — CID 59123423

About bis(2-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate

bis(2-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate (PubChem CID 59123423) has the molecular formula C42H50N8O8RuS2 and a molecular weight of 960.11 g/mol. Its IUPAC name is bis(2-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate.

Molecular Properties

• Compound Name: bis(2-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
• PubChem CID: 59123423
• Molecular Formula: C42H50N8O8RuS2
• Molecular Weight: 960.11 g/mol
• Exact Mass: 960.22
• IUPAC Name: bis(2-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
• SMILES: CCCCN(CCCC)OC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.CCCCN(CCCC)OC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/2C20H25N3O4.2CNS.Ru/c2*1-3-5-11-23(12-6-4-2)27-20(26)16-8-10-22-18(14-16)17-13-15(19(24)25)7-9-21-17;2*2-1-3;/h2*7-10,13-14H,3-6,11-12H2,1-2H3,(H,24,25);;;/q;;2*-1;+2
• InChIKey: NWRMVIXJYBXLBQ-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 229.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.11
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate?

The IUPAC name of bis(2-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate (CID 59123423) is bis(2-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate.

What is the SMILES notation for bis(2-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate?

The canonical SMILES for bis(2-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate is CCCCN(CCCC)OC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.CCCCN(CCCC)OC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].

What is the InChIKey of bis(2-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate?

The InChIKey is NWRMVIXJYBXLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H25N3O4.2CNS.Ru/c2*1-3-5-11-23(12-6-4-2)27-20(26)16-8-10-22-18(14-16)17-13-15(19(24)25)7-9-21-17;2*2-1-3;/h2*7-10,13-14H,3-6,11-12H2,1-2H3,(H,24,25);;;/q;;2*-1;+2.

What are the key properties of bis(2-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate?

bis(2-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate has a molecular weight of 960.11 g/mol, XLogP of 8.95, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 59123423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).