2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;ruthenium(2+);isothiocyanate

C41H30N8O6RuS2 — CID 140822254

About 2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;ruthenium(2+);isothiocyanate

2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;ruthenium(2+);isothiocyanate (PubChem CID 140822254) has the molecular formula C41H30N8O6RuS2 and a molecular weight of 895.94 g/mol. Its IUPAC name is 2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 140822254
• Molecular Formula: C41H30N8O6RuS2
• Molecular Weight: 895.94 g/mol
• Exact Mass: 896.08
• IUPAC Name: 2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;ruthenium(2+);isothiocyanate
• SMILES: CCC/C=C/c1ccc(-c2ccc(-c3nc(-c4ccccc4)n[n-]3)nc2)s1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C22H19N4S.C18H11N3O6.CNS.Ru/c1-2-3-5-10-18-12-14-20(27-18)17-11-13-19(23-15-17)22-24-21(25-26-22)16-8-6-4-7-9-16;22-9-26-12-2-4-20-15(6-12)17-8-13(27-10-23)7-16(21-17)14-5-11(18(24)25)1-3-19-14;2-1-3;/h4-15H,2-3H2,1H3;1-10H,(H,24,25);;/q-1;;-1;+2/b10-5+
• InChIKey: XXLKNZWQNKTFSU-RWWJYAHQSA-N
• XLogP: 8.33
• TPSA: 203.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.94
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of 2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;ruthenium(2+);isothiocyanate (CID 140822254) is 2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;ruthenium(2+);isothiocyanate?

The canonical SMILES for 2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;ruthenium(2+);isothiocyanate is CCC/C=C/c1ccc(-c2ccc(-c3nc(-c4ccccc4)n[n-]3)nc2)s1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is XXLKNZWQNKTFSU-RWWJYAHQSA-N. The full InChI is InChI=1S/C22H19N4S.C18H11N3O6.CNS.Ru/c1-2-3-5-10-18-12-14-20(27-18)17-11-13-19(23-15-17)22-24-21(25-26-22)16-8-6-4-7-9-16;22-9-26-12-2-4-20-15(6-12)17-8-13(27-10-23)7-16(21-17)14-5-11(18(24)25)1-3-19-14;2-1-3;/h4-15H,2-3H2,1H3;1-10H,(H,24,25);;/q-1;;-1;+2/b10-5+;;;.

What are the key properties of 2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;ruthenium(2+);isothiocyanate?

2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 895.94 g/mol, XLogP of 8.33, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140822254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).