2-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]benzimidazol-1-ide;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

C45H45N7O2RuS2 — CID 140655792

About 2-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]benzimidazol-1-ide;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

2-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]benzimidazol-1-ide;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (PubChem CID 140655792) has the molecular formula C45H45N7O2RuS2 and a molecular weight of 881.11 g/mol. Its IUPAC name is 2-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]benzimidazol-1-ide;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 2-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]benzimidazol-1-ide;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• PubChem CID: 140655792
• Molecular Formula: C45H45N7O2RuS2
• Molecular Weight: 881.11 g/mol
• Exact Mass: 881.21
• IUPAC Name: 2-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]benzimidazol-1-ide;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1cc(CCCCCC)c(-c2ccnc(-c3nc4ccccc4[n-]3)c2)s1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C28H34N3S.C16H11N3O2.CNS.Ru/c1-3-5-7-9-13-21-19-23(14-10-8-6-4-2)32-27(21)22-17-18-29-26(20-22)28-30-24-15-11-12-16-25(24)31-28;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h11-12,15-20H,3-10,13-14H2,1-2H3;1-10H,(H,20,21);;/q-1;;-1;+2
• InChIKey: JBIPQAIVZRDVOJ-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 138.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.11
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]benzimidazol-1-ide;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The IUPAC name of 2-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]benzimidazol-1-ide;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (CID 140655792) is 2-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]benzimidazol-1-ide;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 2-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]benzimidazol-1-ide;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The canonical SMILES for 2-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]benzimidazol-1-ide;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is CCCCCCc1cc(CCCCCC)c(-c2ccnc(-c3nc4ccccc4[n-]3)c2)s1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 2-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]benzimidazol-1-ide;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The InChIKey is JBIPQAIVZRDVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N3S.C16H11N3O2.CNS.Ru/c1-3-5-7-9-13-21-19-23(14-10-8-6-4-2)32-27(21)22-17-18-29-26(20-22)28-30-24-15-11-12-16-25(24)31-28;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h11-12,15-20H,3-10,13-14H2,1-2H3;1-10H,(H,20,21);;/q-1;;-1;+2.

What are the key properties of 2-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]benzimidazol-1-ide;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

2-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]benzimidazol-1-ide;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate has a molecular weight of 881.11 g/mol, XLogP of 11.79, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]benzimidazol-1-ide;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140655792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).