[(Z)-1-[4-[4-(dithiophen-2-ylamino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C42H27F3N8O6RuS3 — CID 140700989

About [(Z)-1-[4-[4-(dithiophen-2-ylamino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

[(Z)-1-[4-[4-(dithiophen-2-ylamino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140700989) has the molecular formula C42H27F3N8O6RuS3 and a molecular weight of 993.99 g/mol. Its IUPAC name is [(Z)-1-[4-[4-(dithiophen-2-ylamino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [(Z)-1-[4-[4-(dithiophen-2-ylamino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140700989
• Molecular Formula: C42H27F3N8O6RuS3
• Molecular Weight: 993.99 g/mol
• Exact Mass: 994.02
• IUPAC Name: [(Z)-1-[4-[4-(dithiophen-2-ylamino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2ccc(N(c3cccs3)c3cccs3)cc2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C23H16F3N4S2.C18H11N3O6.CNS.Ru/c24-23(25,26)20(28)14-18(27)19-13-16(9-10-29-19)15-5-7-17(8-6-15)30(21-3-1-11-31-21)22-4-2-12-32-22;22-9-25-12-1-3-19-15(5-12)17-7-14(27-11-24)8-18(21-17)16-6-13(26-10-23)2-4-20-16;2-1-3;/h1-14,27-28H;1-11H;;/q-1;;-1;+2/b18-14-,28-20-
• InChIKey: GJXKLQRILOQTPD-ZITSVKLQSA-N
• XLogP: 10.78
• TPSA: 203.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.99
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-[4-[4-(dithiophen-2-ylamino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of [(Z)-1-[4-[4-(dithiophen-2-ylamino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140700989) is [(Z)-1-[4-[4-(dithiophen-2-ylamino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for [(Z)-1-[4-[4-(dithiophen-2-ylamino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for [(Z)-1-[4-[4-(dithiophen-2-ylamino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2ccc(N(c3cccs3)c3cccs3)cc2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of [(Z)-1-[4-[4-(dithiophen-2-ylamino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is GJXKLQRILOQTPD-ZITSVKLQSA-N. The full InChI is InChI=1S/C23H16F3N4S2.C18H11N3O6.CNS.Ru/c24-23(25,26)20(28)14-18(27)19-13-16(9-10-29-19)15-5-7-17(8-6-15)30(21-3-1-11-31-21)22-4-2-12-32-22;22-9-25-12-1-3-19-15(5-12)17-7-14(27-11-24)8-18(21-17)16-6-13(26-10-23)2-4-20-16;2-1-3;/h1-14,27-28H;1-11H;;/q-1;;-1;+2/b18-14-,28-20-;;;.

What are the key properties of [(Z)-1-[4-[4-(dithiophen-2-ylamino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

[(Z)-1-[4-[4-(dithiophen-2-ylamino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 993.99 g/mol, XLogP of 10.78, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[4-[4-(dithiophen-2-ylamino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140700989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).