[2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-nonyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C45H40F9N7O6RuS — CID 153445617

About [2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-nonyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

[2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-nonyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 153445617) has the molecular formula C45H40F9N7O6RuS and a molecular weight of 1078.98 g/mol. Its IUPAC name is [2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-nonyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-nonyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 153445617
• Molecular Formula: C45H40F9N7O6RuS
• Molecular Weight: 1078.98 g/mol
• Exact Mass: 1079.17
• IUPAC Name: [2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-nonyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCCCCc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=CO/C(=C/c1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C(\CC(F)(F)F)OC=O)ccn3)n2)c1)CC(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C26H17F6N3O6.C18H23F3N3.CNS.Ru/c27-25(28,29)11-19(40-14-37)5-16-1-3-33-21(7-16)23-9-18(39-13-36)10-24(35-23)22-8-17(2-4-34-22)6-20(41-15-38)12-26(30,31)32;1-2-3-4-5-6-7-8-9-14-10-11-22-15(12-14)16-13-17(24-23-16)18(19,20)21;2-1-3;/h1-10,13-15H,11-12H2;10-13H,2-9H2,1H3;;/q;2*-1;+2/b19-5+,20-6+
• InChIKey: GCCYCZNXVHHTMK-RPKSBLOQSA-N
• XLogP: 11.74
• TPSA: 179.75 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.98
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-nonyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of [2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-nonyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 153445617) is [2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-nonyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

What is the SMILES notation for [2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-nonyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The canonical SMILES for [2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-nonyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCCCCc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=CO/C(=C/c1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C(\CC(F)(F)F)OC=O)ccn3)n2)c1)CC(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of [2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-nonyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is GCCYCZNXVHHTMK-RPKSBLOQSA-N. The full InChI is InChI=1S/C26H17F6N3O6.C18H23F3N3.CNS.Ru/c27-25(28,29)11-19(40-14-37)5-16-1-3-33-21(7-16)23-9-18(39-13-36)10-24(35-23)22-8-17(2-4-34-22)6-20(41-15-38)12-26(30,31)32;1-2-3-4-5-6-7-8-9-14-10-11-22-15(12-14)16-13-17(24-23-16)18(19,20)21;2-1-3;/h1-10,13-15H,11-12H2;10-13H,2-9H2,1H3;;/q;2*-1;+2/b19-5+,20-6+;;;.

What are the key properties of [2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-nonyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

[2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-nonyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1078.98 g/mol, XLogP of 11.74, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-nonyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153445617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).