[2-[6-[4-[(E)-2-dibenzothiophen-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C51H38F3N7O4RuS3 — CID 140780299

About [2-[6-[4-[(E)-2-dibenzothiophen-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

[2-[6-[4-[(E)-2-dibenzothiophen-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 140780299) has the molecular formula C51H38F3N7O4RuS3 and a molecular weight of 1067.17 g/mol. Its IUPAC name is [2-[6-[4-[(E)-2-dibenzothiophen-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [2-[6-[4-[(E)-2-dibenzothiophen-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 140780299
• Molecular Formula: C51H38F3N7O4RuS3
• Molecular Weight: 1067.17 g/mol
• Exact Mass: 1067.11
• IUPAC Name: [2-[6-[4-[(E)-2-dibenzothiophen-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/c4ccc5sc6ccccc6c5c4)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C31H19N3O4S.C19H19F3N3S.CNS.Ru/c35-18-37-22-10-12-33-27(15-22)29-17-23(38-19-36)16-28(34-29)26-14-21(9-11-32-26)6-5-20-7-8-31-25(13-20)24-3-1-2-4-30(24)39-31;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h1-19H;7-12H,2-6H2,1H3;;/q;2*-1;+2/b6-5+
• InChIKey: PIBQOZSHFUTRJK-FWMLTEASSA-N
• XLogP: 13.44
• TPSA: 153.45 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.17
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 [2-[6-[4-[(E)-2-dibenzothiophen-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of [2-[6-[4-[(E)-2-dibenzothiophen-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 140780299) is [2-[6-[4-[(E)-2-dibenzothiophen-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

What is the SMILES notation for [2-[6-[4-[(E)-2-dibenzothiophen-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The canonical SMILES for [2-[6-[4-[(E)-2-dibenzothiophen-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/c4ccc5sc6ccccc6c5c4)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of [2-[6-[4-[(E)-2-dibenzothiophen-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is PIBQOZSHFUTRJK-FWMLTEASSA-N. The full InChI is InChI=1S/C31H19N3O4S.C19H19F3N3S.CNS.Ru/c35-18-37-22-10-12-33-27(15-22)29-17-23(38-19-36)16-28(34-29)26-14-21(9-11-32-26)6-5-20-7-8-31-25(13-20)24-3-1-2-4-30(24)39-31;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h1-19H;7-12H,2-6H2,1H3;;/q;2*-1;+2/b6-5+;;;.

What are the key properties of [2-[6-[4-[(E)-2-dibenzothiophen-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

[2-[6-[4-[(E)-2-dibenzothiophen-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1067.17 g/mol, XLogP of 13.44, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-[4-[(E)-2-dibenzothiophen-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).