[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

C52H52F3N7O6RuS2 — CID 140687390

About [(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 140687390) has the molecular formula C52H52F3N7O6RuS2 and a molecular weight of 1093.23 g/mol. Its IUPAC name is [(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: [(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• PubChem CID: 140687390
• Molecular Formula: C52H52F3N7O6RuS2
• Molecular Weight: 1093.23 g/mol
• Exact Mass: 1093.24
• IUPAC Name: [(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• SMILES: CC/C(=C\c1ccnc(-c2cc(/C=C(\CC)OC=O)cc(-c3cc(/C=C(\CC)OC=O)ccn3)n2)c1)OC=O.[H]/N=C(/C=C(\[NH-])c1cc(/C=C/c2ccc(CCCCCC)s2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C30H29N3O6.C21H23F3N3S.CNS.Ru/c1-4-24(37-18-34)11-21-7-9-31-27(14-21)29-16-23(13-26(6-3)39-20-36)17-30(33-29)28-15-22(8-10-32-28)12-25(5-2)38-19-35;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-27-19(13-15)18(25)14-20(26)21(22,23)24;2-1-3;/h7-20H,4-6H2,1-3H3;7-14,25-26H,2-6H2,1H3;;/q;2*-1;+2/b24-11+,25-12+,26-13+;8-7+,18-14-,26-20-
• InChIKey: YBGSCCMYWAENEG-PETYYMISSA-N
• XLogP: 14.04
• TPSA: 200.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.23
LogP ≤ 5	14.04
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 140687390) is [(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.

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

The canonical SMILES for [(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is CC/C(=C\c1ccnc(-c2cc(/C=C(\CC)OC=O)cc(-c3cc(/C=C(\CC)OC=O)ccn3)n2)c1)OC=O.[H]/N=C(/C=C(\[NH-])c1cc(/C=C/c2ccc(CCCCCC)s2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].

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

The InChIKey is YBGSCCMYWAENEG-PETYYMISSA-N. The full InChI is InChI=1S/C30H29N3O6.C21H23F3N3S.CNS.Ru/c1-4-24(37-18-34)11-21-7-9-31-27(14-21)29-16-23(13-26(6-3)39-20-36)17-30(33-29)28-15-22(8-10-32-28)12-25(5-2)38-19-35;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-27-19(13-15)18(25)14-20(26)21(22,23)24;2-1-3;/h7-20H,4-6H2,1-3H3;7-14,25-26H,2-6H2,1H3;;/q;2*-1;+2/b24-11+,25-12+,26-13+;8-7+,18-14-,26-20-;;.

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

[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 1093.23 g/mol, XLogP of 14.04, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 140687390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).