4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;ruthenium(2+);isothiocyanate

C38H34F3N7O2RuS2 — CID 140648744

About 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;ruthenium(2+);isothiocyanate

4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;ruthenium(2+);isothiocyanate (PubChem CID 140648744) has the molecular formula C38H34F3N7O2RuS2 and a molecular weight of 842.93 g/mol. Its IUPAC name is 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;ruthenium(2+);isothiocyanate
• PubChem CID: 140648744
• Molecular Formula: C38H34F3N7O2RuS2
• Molecular Weight: 842.93 g/mol
• Exact Mass: 843.12
• IUPAC Name: 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;ruthenium(2+);isothiocyanate
• SMILES: C=C(/C=C\N=C\c1cccc(-c2ccccn2)n1)C(=O)O.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C21H21F3N3S.C16H13N3O2.CNS.Ru/c1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;1-12(16(20)21)8-10-17-11-13-5-4-7-15(19-13)14-6-2-3-9-18-14;2-1-3;/h7-14H,2-6H2,1H3;2-11H,1H2,(H,20,21);;/q-1;;-1;+2/b8-7+;10-8-,17-11+
• InChIKey: YHRMOVNJFWQDDI-LLFHAUGQSA-N
• XLogP: 9.85
• TPSA: 137.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.93
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;ruthenium(2+);isothiocyanate?

The IUPAC name of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;ruthenium(2+);isothiocyanate (CID 140648744) is 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;ruthenium(2+);isothiocyanate?

The canonical SMILES for 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;ruthenium(2+);isothiocyanate is C=C(/C=C\N=C\c1cccc(-c2ccccn2)n1)C(=O)O.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;ruthenium(2+);isothiocyanate?

The InChIKey is YHRMOVNJFWQDDI-LLFHAUGQSA-N. The full InChI is InChI=1S/C21H21F3N3S.C16H13N3O2.CNS.Ru/c1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;1-12(16(20)21)8-10-17-11-13-5-4-7-15(19-13)14-6-2-3-9-18-14;2-1-3;/h7-14H,2-6H2,1H3;2-11H,1H2,(H,20,21);;/q-1;;-1;+2/b8-7+;10-8-,17-11+;;.

What are the key properties of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;ruthenium(2+);isothiocyanate?

4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;ruthenium(2+);isothiocyanate has a molecular weight of 842.93 g/mol, XLogP of 9.85, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140648744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).