[2,6-bis[4-[(E)-5,5,5-trifluoro-2-formyloxypent-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C50H42F9N7O6RuS2 — CID 153445612

About [2,6-bis[4-[(E)-5,5,5-trifluoro-2-formyloxypent-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

[2,6-bis[4-[(E)-5,5,5-trifluoro-2-formyloxypent-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 153445612) has the molecular formula C50H42F9N7O6RuS2 and a molecular weight of 1173.11 g/mol. Its IUPAC name is [2,6-bis[4-[(E)-5,5,5-trifluoro-2-formyloxypent-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [2,6-bis[4-[(E)-5,5,5-trifluoro-2-formyloxypent-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 153445612
• Molecular Formula: C50H42F9N7O6RuS2
• Molecular Weight: 1173.11 g/mol
• Exact Mass: 1173.15
• IUPAC Name: [2,6-bis[4-[(E)-5,5,5-trifluoro-2-formyloxypent-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.O=CO/C(=C/c1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C(\CCC(F)(F)F)OC=O)ccn3)n2)c1)CCC(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C28H21F6N3O6.C21H21F3N3S.CNS.Ru/c29-27(30,31)5-1-20(41-15-38)9-18-3-7-35-23(11-18)25-13-22(43-17-40)14-26(37-25)24-12-19(4-8-36-24)10-21(42-16-39)2-6-28(32,33)34;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;2-1-3;/h3-4,7-17H,1-2,5-6H2;7-14H,2-6H2,1H3;;/q;2*-1;+2/b20-9+,21-10+;8-7+
• InChIKey: OIHURNZBMYLWTO-GEDUTDQESA-N
• XLogP: 13.58
• TPSA: 179.75 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.11
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 [2,6-bis[4-[(E)-5,5,5-trifluoro-2-formyloxypent-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of [2,6-bis[4-[(E)-5,5,5-trifluoro-2-formyloxypent-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 153445612) is [2,6-bis[4-[(E)-5,5,5-trifluoro-2-formyloxypent-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

What is the SMILES notation for [2,6-bis[4-[(E)-5,5,5-trifluoro-2-formyloxypent-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The canonical SMILES for [2,6-bis[4-[(E)-5,5,5-trifluoro-2-formyloxypent-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.O=CO/C(=C/c1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C(\CCC(F)(F)F)OC=O)ccn3)n2)c1)CCC(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of [2,6-bis[4-[(E)-5,5,5-trifluoro-2-formyloxypent-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is OIHURNZBMYLWTO-GEDUTDQESA-N. The full InChI is InChI=1S/C28H21F6N3O6.C21H21F3N3S.CNS.Ru/c29-27(30,31)5-1-20(41-15-38)9-18-3-7-35-23(11-18)25-13-22(43-17-40)14-26(37-25)24-12-19(4-8-36-24)10-21(42-16-39)2-6-28(32,33)34;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;2-1-3;/h3-4,7-17H,1-2,5-6H2;7-14H,2-6H2,1H3;;/q;2*-1;+2/b20-9+,21-10+;8-7+;;.

What are the key properties of [2,6-bis[4-[(E)-5,5,5-trifluoro-2-formyloxypent-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

[2,6-bis[4-[(E)-5,5,5-trifluoro-2-formyloxypent-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1173.11 g/mol, XLogP of 13.58, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-bis[4-[(E)-5,5,5-trifluoro-2-formyloxypent-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153445612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).