[(Z)-1-[4-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]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

C58H35F3N8O6RuS3 — CID 140701141

About [(Z)-1-[4-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]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-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]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 140701141) has the molecular formula C58H35F3N8O6RuS3 and a molecular weight of 1194.23 g/mol. Its IUPAC name is [(Z)-1-[4-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]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-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]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: 140701141
• Molecular Formula: C58H35F3N8O6RuS3
• Molecular Weight: 1194.23 g/mol
• Exact Mass: 1194.08
• IUPAC Name: [(Z)-1-[4-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]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(c3ccc4c(c3)sc3ccccc34)c3ccc4sc5ccccc5c4c3)cc2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C39H24F3N4S2.C18H11N3O6.CNS.Ru/c40-39(41,42)38(44)22-32(43)33-19-24(17-18-45-33)23-9-11-25(12-10-23)46(26-14-16-36-31(20-26)29-6-2-4-8-35(29)47-36)27-13-15-30-28-5-1-3-7-34(28)48-37(30)21-27;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;/h1-22,43-44H;1-11H;;/q-1;;-1;+2/b32-22-,44-38-
• InChIKey: YTCXIQXRMZYYOX-BOFNQYAXSA-N
• XLogP: 15.40
• TPSA: 203.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.23
LogP ≤ 5	15.40
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-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]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-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]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 140701141) is [(Z)-1-[4-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]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-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]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-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]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(c3ccc4c(c3)sc3ccccc34)c3ccc4sc5ccccc5c4c3)cc2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of [(Z)-1-[4-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]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 YTCXIQXRMZYYOX-BOFNQYAXSA-N. The full InChI is InChI=1S/C39H24F3N4S2.C18H11N3O6.CNS.Ru/c40-39(41,42)38(44)22-32(43)33-19-24(17-18-45-33)23-9-11-25(12-10-23)46(26-14-16-36-31(20-26)29-6-2-4-8-35(29)47-36)27-13-15-30-28-5-1-3-7-34(28)48-37(30)21-27;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;/h1-22,43-44H;1-11H;;/q-1;;-1;+2/b32-22-,44-38-;;;.

What are the key properties of [(Z)-1-[4-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]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-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]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 1194.23 g/mol, XLogP of 15.40, 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-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]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 140701141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).