4-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate

C53H58F3N7RuS3 — CID 140655778

About 4-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate

4-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate (PubChem CID 140655778) has the molecular formula C53H58F3N7RuS3 and a molecular weight of 1047.36 g/mol. Its IUPAC name is 4-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 4-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 140655778
• Molecular Formula: C53H58F3N7RuS3
• Molecular Weight: 1047.36 g/mol
• Exact Mass: 1047.29
• IUPAC Name: 4-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1cc(CCCCCC)c(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCCCCCc1ccc(-c2ccc(-c3cccc(-c4ccccn4)n3)nc2)s1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C27H33F3N3S.C25H25N3S.CNS.Ru/c1-3-5-7-9-11-21-18-22(12-10-8-6-4-2)34-25(21)14-13-20-15-16-31-23(17-20)24-19-26(33-32-24)27(28,29)30;1-2-3-4-5-9-20-14-16-25(29-20)19-13-15-22(27-18-19)24-12-8-11-23(28-24)21-10-6-7-17-26-21;2-1-3;/h13-19H,3-12H2,1-2H3;6-8,10-18H,2-5,9H2,1H3;;/q-1;;-1;+2/b14-13+
• InChIKey: AFCQTYSDMDSYLM-VPOCKCTCSA-N
• XLogP: 16.31
• TPSA: 100.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.36
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	0
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of 4-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate (CID 140655778) is 4-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate.

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

The canonical SMILES for 4-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate is CCCCCCc1cc(CCCCCC)c(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCCCCCc1ccc(-c2ccc(-c3cccc(-c4ccccn4)n3)nc2)s1.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate?

The InChIKey is AFCQTYSDMDSYLM-VPOCKCTCSA-N. The full InChI is InChI=1S/C27H33F3N3S.C25H25N3S.CNS.Ru/c1-3-5-7-9-11-21-18-22(12-10-8-6-4-2)34-25(21)14-13-20-15-16-31-23(17-20)24-19-26(33-32-24)27(28,29)30;1-2-3-4-5-9-20-14-16-25(29-20)19-13-15-22(27-18-19)24-12-8-11-23(28-24)21-10-6-7-17-26-21;2-1-3;/h13-19H,3-12H2,1-2H3;6-8,10-18H,2-5,9H2,1H3;;/q-1;;-1;+2/b14-13+;;;.

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

4-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1047.36 g/mol, XLogP of 16.31, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140655778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).