[(E)-2-[2,6-bis[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C50H42F3N7O8RuS2 — CID 153445574

About [(E)-2-[2,6-bis[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

[(E)-2-[2,6-bis[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 153445574) has the molecular formula C50H42F3N7O8RuS2 and a molecular weight of 1091.12 g/mol. Its IUPAC name is [(E)-2-[2,6-bis[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [(E)-2-[2,6-bis[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 153445574
• Molecular Formula: C50H42F3N7O8RuS2
• Molecular Weight: 1091.12 g/mol
• Exact Mass: 1091.15
• IUPAC Name: [(E)-2-[2,6-bis[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CC(=O)/C(=C\c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C(/OC=O)C(C)=O)ccn3)n2)c1)OC=O.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C28H21N3O8.C21H21F3N3S.CNS.Ru/c1-18(35)27(38-16-33)13-20-3-6-29-23(9-20)25-11-22(5-8-37-15-32)12-26(31-25)24-10-21(4-7-30-24)14-28(19(2)36)39-17-34;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;2-1-3;/h3-17H,1-2H3;7-14H,2-6H2,1H3;;/q;2*-1;+2/b8-5+,27-13+,28-14+;8-7+
• InChIKey: PQSSXGFMAPNSRI-SNSWUANXSA-N
• XLogP: 10.69
• TPSA: 213.89 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.12
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[2,6-bis[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of [(E)-2-[2,6-bis[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 153445574) is [(E)-2-[2,6-bis[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

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

The canonical SMILES for [(E)-2-[2,6-bis[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CC(=O)/C(=C\c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C(/OC=O)C(C)=O)ccn3)n2)c1)OC=O.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.[N-]=C=S.[Ru+2].

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

The InChIKey is PQSSXGFMAPNSRI-SNSWUANXSA-N. The full InChI is InChI=1S/C28H21N3O8.C21H21F3N3S.CNS.Ru/c1-18(35)27(38-16-33)13-20-3-6-29-23(9-20)25-11-22(5-8-37-15-32)12-26(31-25)24-10-21(4-7-30-24)14-28(19(2)36)39-17-34;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;2-1-3;/h3-17H,1-2H3;7-14H,2-6H2,1H3;;/q;2*-1;+2/b8-5+,27-13+,28-14+;8-7+;;.

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

[(E)-2-[2,6-bis[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1091.12 g/mol, XLogP of 10.69, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[2,6-bis[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153445574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).