[5-[2-[4-(5-formyloxythiophen-2-yl)-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-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

C52H40F3N7O6RuS5 — CID 140687268

About [5-[2-[4-(5-formyloxythiophen-2-yl)-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-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

[5-[2-[4-(5-formyloxythiophen-2-yl)-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-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 140687268) has the molecular formula C52H40F3N7O6RuS5 and a molecular weight of 1177.33 g/mol. Its IUPAC name is [5-[2-[4-(5-formyloxythiophen-2-yl)-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-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: [5-[2-[4-(5-formyloxythiophen-2-yl)-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-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: 140687268
• Molecular Formula: C52H40F3N7O6RuS5
• Molecular Weight: 1177.33 g/mol
• Exact Mass: 1177.06
• IUPAC Name: [5-[2-[4-(5-formyloxythiophen-2-yl)-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-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: O=COc1ccc(-c2ccnc(-c3cc(-c4ccc(OC=O)s4)cc(-c4cc(-c5ccc(OC=O)s5)ccn4)n3)c2)s1.[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/C30H17N3O6S3.C21H23F3N3S.CNS.Ru/c34-15-37-28-4-1-25(40-28)18-7-9-31-21(11-18)23-13-20(27-3-6-30(42-27)39-17-36)14-24(33-23)22-12-19(8-10-32-22)26-2-5-29(41-26)38-16-35;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;/h1-17H;7-14,25-26H,2-6H2,1H3;;/q;2*-1;+2/b;8-7+,18-14-,26-20-
• InChIKey: SLUKLBYOBSTMEB-ICVPJMDJSA-N
• XLogP: 15.06
• TPSA: 200.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.33
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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 [5-[2-[4-(5-formyloxythiophen-2-yl)-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-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 [5-[2-[4-(5-formyloxythiophen-2-yl)-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-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 140687268) is [5-[2-[4-(5-formyloxythiophen-2-yl)-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-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 [5-[2-[4-(5-formyloxythiophen-2-yl)-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-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 [5-[2-[4-(5-formyloxythiophen-2-yl)-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-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 O=COc1ccc(-c2ccnc(-c3cc(-c4ccc(OC=O)s4)cc(-c4cc(-c5ccc(OC=O)s5)ccn4)n3)c2)s1.[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 [5-[2-[4-(5-formyloxythiophen-2-yl)-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-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 SLUKLBYOBSTMEB-ICVPJMDJSA-N. The full InChI is InChI=1S/C30H17N3O6S3.C21H23F3N3S.CNS.Ru/c34-15-37-28-4-1-25(40-28)18-7-9-31-21(11-18)23-13-20(27-3-6-30(42-27)39-17-36)14-24(33-23)22-12-19(8-10-32-22)26-2-5-29(41-26)38-16-35;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;/h1-17H;7-14,25-26H,2-6H2,1H3;;/q;2*-1;+2/b;8-7+,18-14-,26-20-;;.

What are the key properties of [5-[2-[4-(5-formyloxythiophen-2-yl)-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-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?

[5-[2-[4-(5-formyloxythiophen-2-yl)-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-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 1177.33 g/mol, XLogP of 15.06, 20 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[4-(5-formyloxythiophen-2-yl)-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-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 140687268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).