4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C46H42F3N7RuS3 — CID 140780358

About 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 140780358) has the molecular formula C46H42F3N7RuS3 and a molecular weight of 947.16 g/mol. Its IUPAC name is 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 140780358
• Molecular Formula: C46H42F3N7RuS3
• Molecular Weight: 947.16 g/mol
• Exact Mass: 947.17
• IUPAC Name: 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;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.CCc1ccnc(-c2cc(CC)cc(-c3cc(C#Cc4ccc(C)s4)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C26H23N3S.C19H19F3N3S.CNS.Ru/c1-4-19-10-12-27-23(14-19)25-15-20(5-2)16-26(29-25)24-17-21(11-13-28-24)7-9-22-8-6-18(3)30-22;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;/h6,8,10-17H,4-5H2,1-3H3;7-12H,2-6H2,1H3;;/q;2*-1;+2
• InChIKey: QZEKVWSMWRKLNJ-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 100.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.16
LogP ≤ 5	12.73
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 140780358) is 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The canonical SMILES for 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;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.CCc1ccnc(-c2cc(CC)cc(-c3cc(C#Cc4ccc(C)s4)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is QZEKVWSMWRKLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3S.C19H19F3N3S.CNS.Ru/c1-4-19-10-12-27-23(14-19)25-15-20(5-2)16-26(29-25)24-17-21(11-13-28-24)7-9-22-8-6-18(3)30-22;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;/h6,8,10-17H,4-5H2,1-3H3;7-12H,2-6H2,1H3;;/q;2*-1;+2.

What are the key properties of 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 947.16 g/mol, XLogP of 12.73, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).