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

C37H23F2N7O4RuS3 — CID 140600164

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

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-2-(4-thiophen-2-yl-2-pyridinyl)benzimidazole;ruthenium(2+);diisothiocyanate (PubChem CID 140600164) has the molecular formula C37H23F2N7O4RuS3 and a molecular weight of 864.90 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-2-(4-thiophen-2-yl-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-thiophen-2-yl-2-pyridinyl)benzimidazole;ruthenium(2+);diisothiocyanate
• PubChem CID: 140600164
• Molecular Formula: C37H23F2N7O4RuS3
• Molecular Weight: 864.90 g/mol
• Exact Mass: 865.00
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-2-(4-thiophen-2-yl-2-pyridinyl)benzimidazole;ruthenium(2+);diisothiocyanate
• SMILES: Fc1ccc(Cn2c(-c3cc(-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/C23H15F2N3S.C12H8N2O4.2CNS.Ru/c24-17-8-7-16(18(25)13-17)14-28-21-5-2-1-4-19(21)27-23(28)20-12-15(9-10-26-20)22-6-3-11-29-22;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h1-13H,14H2;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
• InChIKey: KHUBTFNQIAHZLT-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 175.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.90
LogP ≤ 5	9.01
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-thiophen-2-yl-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-thiophen-2-yl-2-pyridinyl)benzimidazole;ruthenium(2+);diisothiocyanate (CID 140600164) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-2-(4-thiophen-2-yl-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-thiophen-2-yl-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-thiophen-2-yl-2-pyridinyl)benzimidazole;ruthenium(2+);diisothiocyanate is Fc1ccc(Cn2c(-c3cc(-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-thiophen-2-yl-2-pyridinyl)benzimidazole;ruthenium(2+);diisothiocyanate?

The InChIKey is KHUBTFNQIAHZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N3S.C12H8N2O4.2CNS.Ru/c24-17-8-7-16(18(25)13-17)14-28-21-5-2-1-4-19(21)27-23(28)20-12-15(9-10-26-20)22-6-3-11-29-22;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h1-13H,14H2;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2.

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

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-2-(4-thiophen-2-yl-2-pyridinyl)benzimidazole;ruthenium(2+);diisothiocyanate has a molecular weight of 864.90 g/mol, XLogP of 9.01, 7 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-thiophen-2-yl-2-pyridinyl)benzimidazole;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 140600164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).