[(3E)-3-[[2-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-6-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]methylidene]cyclohexen-1-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

C61H58F3N7O6RuS2 — CID 140687376

About [(3E)-3-[[2-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-6-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]methylidene]cyclohexen-1-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

[(3E)-3-[[2-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-6-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]methylidene]cyclohexen-1-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 140687376) has the molecular formula C61H58F3N7O6RuS2 and a molecular weight of 1207.38 g/mol. Its IUPAC name is [(3E)-3-[[2-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-6-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]methylidene]cyclohexen-1-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: [(3E)-3-[[2-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-6-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]methylidene]cyclohexen-1-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: 140687376
• Molecular Formula: C61H58F3N7O6RuS2
• Molecular Weight: 1207.38 g/mol
• Exact Mass: 1207.29
• IUPAC Name: [(3E)-3-[[2-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-6-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]methylidene]cyclohexen-1-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=COC1=C/C(=C/c2ccnc(-c3cc(/C=C4/C=C(OC=O)CCC4)cc(-c4cc(/C=C5/C=C(OC=O)CCC5)ccn4)n3)c2)CCC1.[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/C39H35N3O6.C21H23F3N3S.CNS.Ru/c43-24-46-33-7-1-4-27(17-33)14-30-10-12-40-36(20-30)38-22-32(16-29-6-3-9-35(19-29)48-26-45)23-39(42-38)37-21-31(11-13-41-37)15-28-5-2-8-34(18-28)47-25-44;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;/h10-26H,1-9H2;7-14,25-26H,2-6H2,1H3;;/q;2*-1;+2/b27-14+,28-15+,29-16+;8-7+,18-14-,26-20-
• InChIKey: KQKCEEYCQXHKLT-XUBFGYAKSA-N
• XLogP: 16.15
• TPSA: 200.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.38
LogP ≤ 5	16.15
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': '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 [(3E)-3-[[2-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-6-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]methylidene]cyclohexen-1-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 [(3E)-3-[[2-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-6-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]methylidene]cyclohexen-1-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 140687376) is [(3E)-3-[[2-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-6-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]methylidene]cyclohexen-1-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 [(3E)-3-[[2-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-6-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]methylidene]cyclohexen-1-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 [(3E)-3-[[2-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-6-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]methylidene]cyclohexen-1-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=COC1=C/C(=C/c2ccnc(-c3cc(/C=C4/C=C(OC=O)CCC4)cc(-c4cc(/C=C5/C=C(OC=O)CCC5)ccn4)n3)c2)CCC1.[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 [(3E)-3-[[2-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-6-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]methylidene]cyclohexen-1-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 KQKCEEYCQXHKLT-XUBFGYAKSA-N. The full InChI is InChI=1S/C39H35N3O6.C21H23F3N3S.CNS.Ru/c43-24-46-33-7-1-4-27(17-33)14-30-10-12-40-36(20-30)38-22-32(16-29-6-3-9-35(19-29)48-26-45)23-39(42-38)37-21-31(11-13-41-37)15-28-5-2-8-34(18-28)47-25-44;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;/h10-26H,1-9H2;7-14,25-26H,2-6H2,1H3;;/q;2*-1;+2/b27-14+,28-15+,29-16+;8-7+,18-14-,26-20-;;.

What are the key properties of [(3E)-3-[[2-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-6-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]methylidene]cyclohexen-1-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?

[(3E)-3-[[2-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-6-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]methylidene]cyclohexen-1-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 1207.38 g/mol, XLogP of 16.15, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E)-3-[[2-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-6-[4-[(E)-(3-formyloxycyclohex-2-en-1-ylidene)methyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]methylidene]cyclohexen-1-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 140687376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).