2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;ruthenium(2+);diisothiocyanate

C39H25F2N7O4RuS3 — CID 140600167

About 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;ruthenium(2+);diisothiocyanate

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;ruthenium(2+);diisothiocyanate (PubChem CID 140600167) has the molecular formula C39H25F2N7O4RuS3 and a molecular weight of 890.94 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;ruthenium(2+);diisothiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;ruthenium(2+);diisothiocyanate
• PubChem CID: 140600167
• Molecular Formula: C39H25F2N7O4RuS3
• Molecular Weight: 890.94 g/mol
• Exact Mass: 891.01
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;ruthenium(2+);diisothiocyanate
• SMILES: Fc1ccc(Cn2c(-c3cc(/C=C/c4cccs4)ccn3)nc3ccccc32)c(F)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C25H17F2N3S.C12H8N2O4.2CNS.Ru/c26-19-9-8-18(21(27)15-19)16-30-24-6-2-1-5-22(24)29-25(30)23-14-17(11-12-28-23)7-10-20-4-3-13-31-20;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h1-15H,16H2;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2/b10-7+
• InChIKey: RCRDYWFJLFJHNS-VUVJVRPPSA-N
• XLogP: 9.51
• TPSA: 175.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.94
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;ruthenium(2+);diisothiocyanate?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;ruthenium(2+);diisothiocyanate (CID 140600167) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;ruthenium(2+);diisothiocyanate.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;ruthenium(2+);diisothiocyanate?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;ruthenium(2+);diisothiocyanate is Fc1ccc(Cn2c(-c3cc(/C=C/c4cccs4)ccn3)nc3ccccc32)c(F)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;ruthenium(2+);diisothiocyanate?

The InChIKey is RCRDYWFJLFJHNS-VUVJVRPPSA-N. The full InChI is InChI=1S/C25H17F2N3S.C12H8N2O4.2CNS.Ru/c26-19-9-8-18(21(27)15-19)16-30-24-6-2-1-5-22(24)29-25(30)23-14-17(11-12-28-23)7-10-20-4-3-13-31-20;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h1-15H,16H2;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2/b10-7+;;;;.

What are the key properties of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;ruthenium(2+);diisothiocyanate?

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;ruthenium(2+);diisothiocyanate has a molecular weight of 890.94 g/mol, XLogP of 9.51, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 140600167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).