[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C44H40F3N7O5RuS3 — CID 153435372

About [(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 153435372) has the molecular formula C44H40F3N7O5RuS3 and a molecular weight of 1001.11 g/mol. Its IUPAC name is [(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 153435372
• Molecular Formula: C44H40F3N7O5RuS3
• Molecular Weight: 1001.11 g/mol
• Exact Mass: 1001.12
• IUPAC Name: [(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: Cc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.[H]/N=C(/C=C(\[NH-])c1ccc(OCC(CC)CCCC)cn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C26H17N3O4S2.C17H23F3N3O.CNS.Ru/c1-16-2-3-25(34-16)26-5-4-24(35-26)17-6-8-27-20(10-17)22-12-19(33-15-31)13-23(29-22)21-11-18(32-14-30)7-9-28-21;1-3-5-6-12(4-2)11-24-13-7-8-15(23-10-13)14(21)9-16(22)17(18,19)20;2-1-3;/h2-15H,1H3;7-10,12,21-22H,3-6,11H2,1-2H3;;/q;2*-1;+2/b;14-9-,22-16-
• InChIKey: DXISEVIAJOFIQY-VEPKCULDSA-N
• XLogP: 12.35
• TPSA: 183.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.11
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 [(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of [(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 153435372) is [(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for [(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for [(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is Cc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.[H]/N=C(/C=C(\[NH-])c1ccc(OCC(CC)CCCC)cn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of [(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is DXISEVIAJOFIQY-VEPKCULDSA-N. The full InChI is InChI=1S/C26H17N3O4S2.C17H23F3N3O.CNS.Ru/c1-16-2-3-25(34-16)26-5-4-24(35-26)17-6-8-27-20(10-17)22-12-19(33-15-31)13-23(29-22)21-11-18(32-14-30)7-9-28-21;1-3-5-6-12(4-2)11-24-13-7-8-15(23-10-13)14(21)9-16(22)17(18,19)20;2-1-3;/h2-15H,1H3;7-10,12,21-22H,3-6,11H2,1-2H3;;/q;2*-1;+2/b;14-9-,22-16-;;.

What are the key properties of [(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1001.11 g/mol, XLogP of 12.35, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153435372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).