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

C47H50F3N7O2RuS2 — CID 140655776

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

4-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);isothiocyanate (PubChem CID 140655776) has the molecular formula C47H50F3N7O2RuS2 and a molecular weight of 967.16 g/mol. Its IUPAC name is 4-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;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;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);isothiocyanate
• PubChem CID: 140655776
• Molecular Formula: C47H50F3N7O2RuS2
• Molecular Weight: 967.16 g/mol
• Exact Mass: 967.25
• IUPAC Name: 4-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1cc(CCCCCC)c(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.COC(=O)c1ccnc(-c2cc(C)cc(-c3cc(C)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C27H33F3N3S.C19H17N3O2.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;1-12-4-6-20-15(8-12)17-9-13(2)10-18(22-17)16-11-14(5-7-21-16)19(23)24-3;2-1-3;/h13-19H,3-12H2,1-2H3;4-11H,1-3H3;;/q-1;;-1;+2/b14-13+
• InChIKey: JFXUBBXGRDMLOJ-VPOCKCTCSA-N
• XLogP: 12.86
• TPSA: 127.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.16
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;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;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);isothiocyanate (CID 140655776) is 4-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;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;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;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;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);isothiocyanate is CCCCCCc1cc(CCCCCC)c(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.COC(=O)c1ccnc(-c2cc(C)cc(-c3cc(C)ccn3)n2)c1.[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;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);isothiocyanate?

The InChIKey is JFXUBBXGRDMLOJ-VPOCKCTCSA-N. The full InChI is InChI=1S/C27H33F3N3S.C19H17N3O2.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;1-12-4-6-20-15(8-12)17-9-13(2)10-18(22-17)16-11-14(5-7-21-16)19(23)24-3;2-1-3;/h13-19H,3-12H2,1-2H3;4-11H,1-3H3;;/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;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);isothiocyanate?

4-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);isothiocyanate has a molecular weight of 967.16 g/mol, XLogP of 12.86, 16 rotatable bonds, 0 hydrogen bond donors, and 9 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;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140655776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).