[2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate

C45H42F9N7O6RuS — CID 140687387

About [2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate

[2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate (PubChem CID 140687387) has the molecular formula C45H42F9N7O6RuS and a molecular weight of 1080.99 g/mol. Its IUPAC name is [2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: [2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate
• PubChem CID: 140687387
• Molecular Formula: C45H42F9N7O6RuS
• Molecular Weight: 1080.99 g/mol
• Exact Mass: 1081.18
• IUPAC Name: [2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate
• SMILES: 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.[H]/N=C(/C=C(\[NH-])c1cc(CCCCCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C26H17F6N3O6.C18H25F3N3.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;1-2-3-4-5-6-7-8-9-14-10-11-24-16(12-14)15(22)13-17(23)18(19,20)21;2-1-3;/h1-10,13-15H,11-12H2;10-13,22-23H,2-9H2,1H3;;/q;2*-1;+2/b19-5+,20-6+;15-13-,23-17-
• InChIKey: NDEVBEFPPHMHGU-MYSCZSTRSA-N
• XLogP: 12.68
• TPSA: 200.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.99
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	1
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;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate?

The IUPAC name of [2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate (CID 140687387) is [2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;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;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate?

The canonical SMILES for [2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate is 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.[H]/N=C(/C=C(\[NH-])c1cc(CCCCCCCCC)ccn1)C(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;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate?

The InChIKey is NDEVBEFPPHMHGU-MYSCZSTRSA-N. The full InChI is InChI=1S/C26H17F6N3O6.C18H25F3N3.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;1-2-3-4-5-6-7-8-9-14-10-11-24-16(12-14)15(22)13-17(23)18(19,20)21;2-1-3;/h1-10,13-15H,11-12H2;10-13,22-23H,2-9H2,1H3;;/q;2*-1;+2/b19-5+,20-6+;15-13-,23-17-;;.

What are the key properties of [2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate?

[2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate has a molecular weight of 1080.99 g/mol, XLogP of 12.68, 22 rotatable bonds, 1 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;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 140687387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).