tris(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);1-[(2,4-difluorophenyl)methyl]-2-pyridin-2-ylbenzimidazole;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;1-[(2,4-difluorophenyl)methyl]-2-(4-thiophen-2-yl-2-pyridinyl)benzimidazole;tris(ruthenium(2+));hexaisothiocyanate

C109H69F6N21O12Ru3S8 — CID 161042773

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

tris(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);1-[(2,4-difluorophenyl)methyl]-2-pyridin-2-ylbenzimidazole;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;1-[(2,4-difluorophenyl)methyl]-2-(4-thiophen-2-yl-2-pyridinyl)benzimidazole;tris(ruthenium(2+));hexaisothiocyanate (PubChem CID 161042773) has the molecular formula C109H69F6N21O12Ru3S8 and a molecular weight of 2538.62 g/mol. Its IUPAC name is tris(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);1-[(2,4-difluorophenyl)methyl]-2-pyridin-2-ylbenzimidazole;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;1-[(2,4-difluorophenyl)methyl]-2-(4-thiophen-2-yl-2-pyridinyl)benzimidazole;tris(ruthenium(2+));hexaisothiocyanate.

Molecular Properties

• Compound Name: tris(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);1-[(2,4-difluorophenyl)methyl]-2-pyridin-2-ylbenzimidazole;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;1-[(2,4-difluorophenyl)methyl]-2-(4-thiophen-2-yl-2-pyridinyl)benzimidazole;tris(ruthenium(2+));hexaisothiocyanate
• PubChem CID: 161042773
• Molecular Formula: C109H69F6N21O12Ru3S8
• Molecular Weight: 2538.62 g/mol
• Exact Mass: 2539.02
• IUPAC Name: tris(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);1-[(2,4-difluorophenyl)methyl]-2-pyridin-2-ylbenzimidazole;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;1-[(2,4-difluorophenyl)methyl]-2-(4-thiophen-2-yl-2-pyridinyl)benzimidazole;tris(ruthenium(2+));hexaisothiocyanate
• SMILES: Fc1ccc(Cn2c(-c3cc(-c4cccs4)ccn3)nc3ccccc32)c(F)c1.Fc1ccc(Cn2c(-c3cc(/C=C/c4cccs4)ccn3)nc3ccccc32)c(F)c1.Fc1ccc(Cn2c(-c3ccccn3)nc3ccccc32)c(F)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2]
• InChI: InChI=1S/C25H17F2N3S.C23H15F2N3S.C19H13F2N3.3C12H8N2O4.6CNS.3Ru/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;24-17-8-7-16(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;20-14-9-8-13(15(21)11-14)12-24-18-7-2-1-5-16(18)23-19(24)17-6-3-4-10-22-17;3*15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;6*2-1-3;;;/h1-15H,16H2;1-13H,14H2;1-11H,12H2;3*1-6H,(H,15,16)(H,17,18);;;;;;;;;/q;;;;;;6*-1;3*+2/b10-7+
• InChIKey: UBCDSCPLSXNFSB-USOYQJHRSA-N
• XLogP: 25.80
• TPSA: 527.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2538.62
LogP ≤ 5	25.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

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

The IUPAC name of tris(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);1-[(2,4-difluorophenyl)methyl]-2-pyridin-2-ylbenzimidazole;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;1-[(2,4-difluorophenyl)methyl]-2-(4-thiophen-2-yl-2-pyridinyl)benzimidazole;tris(ruthenium(2+));hexaisothiocyanate (CID 161042773) is tris(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);1-[(2,4-difluorophenyl)methyl]-2-pyridin-2-ylbenzimidazole;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;1-[(2,4-difluorophenyl)methyl]-2-(4-thiophen-2-yl-2-pyridinyl)benzimidazole;tris(ruthenium(2+));hexaisothiocyanate.

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

The canonical SMILES for tris(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);1-[(2,4-difluorophenyl)methyl]-2-pyridin-2-ylbenzimidazole;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;1-[(2,4-difluorophenyl)methyl]-2-(4-thiophen-2-yl-2-pyridinyl)benzimidazole;tris(ruthenium(2+));hexaisothiocyanate is Fc1ccc(Cn2c(-c3cc(-c4cccs4)ccn3)nc3ccccc32)c(F)c1.Fc1ccc(Cn2c(-c3cc(/C=C/c4cccs4)ccn3)nc3ccccc32)c(F)c1.Fc1ccc(Cn2c(-c3ccccn3)nc3ccccc32)c(F)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].

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

The InChIKey is UBCDSCPLSXNFSB-USOYQJHRSA-N. The full InChI is InChI=1S/C25H17F2N3S.C23H15F2N3S.C19H13F2N3.3C12H8N2O4.6CNS.3Ru/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;24-17-8-7-16(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;20-14-9-8-13(15(21)11-14)12-24-18-7-2-1-5-16(18)23-19(24)17-6-3-4-10-22-17;3*15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;6*2-1-3;;;/h1-15H,16H2;1-13H,14H2;1-11H,12H2;3*1-6H,(H,15,16)(H,17,18);;;;;;;;;/q;;;;;;6*-1;3*+2/b10-7+;;;;;;;;;;;;;;.

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

tris(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);1-[(2,4-difluorophenyl)methyl]-2-pyridin-2-ylbenzimidazole;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;1-[(2,4-difluorophenyl)methyl]-2-(4-thiophen-2-yl-2-pyridinyl)benzimidazole;tris(ruthenium(2+));hexaisothiocyanate has a molecular weight of 2538.62 g/mol, XLogP of 25.80, 21 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);1-[(2,4-difluorophenyl)methyl]-2-pyridin-2-ylbenzimidazole;1-[(2,4-difluorophenyl)methyl]-2-[4-[(E)-2-thiophen-2-ylethenyl]-2-pyridinyl]benzimidazole;1-[(2,4-difluorophenyl)methyl]-2-(4-thiophen-2-yl-2-pyridinyl)benzimidazole;tris(ruthenium(2+));hexaisothiocyanate is sourced from PubChem (CID 161042773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).