[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate

C44H27F14N7O6RuS2 — CID 140687280

About [(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate

[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (PubChem CID 140687280) has the molecular formula C44H27F14N7O6RuS2 and a molecular weight of 1180.92 g/mol. Its IUPAC name is [(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: [(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
• PubChem CID: 140687280
• Molecular Formula: C44H27F14N7O6RuS2
• Molecular Weight: 1180.92 g/mol
• Exact Mass: 1181.03
• IUPAC Name: [(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
• SMILES: O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C24H17N3O6.C19H10F14N3S.CNS.Ru/c28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;20-14(21,16(25,26)17(27,28)18(29,30)19(31,32)33)7-9-2-4-37-13(9)8-1-3-36-11(5-8)10(34)6-12(35)15(22,23)24;2-1-3;/h1-17H;1-6,34-35H,7H2;;/q;2*-1;+2/b8-3+,9-4+,10-5+;10-6-,35-12-
• InChIKey: QLUTUYWWZXOGLY-RXPWQRRFSA-N
• XLogP: 12.72
• TPSA: 200.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.92
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The IUPAC name of [(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (CID 140687280) is [(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate.

What is the SMILES notation for [(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The canonical SMILES for [(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate is O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of [(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The InChIKey is QLUTUYWWZXOGLY-RXPWQRRFSA-N. The full InChI is InChI=1S/C24H17N3O6.C19H10F14N3S.CNS.Ru/c28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;20-14(21,16(25,26)17(27,28)18(29,30)19(31,32)33)7-9-2-4-37-13(9)8-1-3-36-11(5-8)10(34)6-12(35)15(22,23)24;2-1-3;/h1-17H;1-6,34-35H,7H2;;/q;2*-1;+2/b8-3+,9-4+,10-5+;10-6-,35-12-;;.

What are the key properties of [(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate has a molecular weight of 1180.92 g/mol, XLogP of 12.72, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 140687280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).