4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

C48H46F3N7RuS4 — CID 153435197

About 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 153435197) has the molecular formula C48H46F3N7RuS4 and a molecular weight of 1007.28 g/mol. Its IUPAC name is 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• PubChem CID: 153435197
• Molecular Formula: C48H46F3N7RuS4
• Molecular Weight: 1007.28 g/mol
• Exact Mass: 1007.17
• IUPAC Name: 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• SMILES: CCc1ccnc(-c2cc(CC)cc(-c3cc(-c4ccc(-c5ccc(C)s5)s4)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C28H25N3S2.C19H21F3N3S.CNS.Ru/c1-4-19-10-12-29-22(14-19)24-15-20(5-2)16-25(31-24)23-17-21(11-13-30-23)26-8-9-28(33-26)27-7-6-18(3)32-27;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h6-17H,4-5H2,1-3H3;7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b;15-12-,24-17-
• InChIKey: GQCZOECGOASVEW-NQAHWAGXSA-N
• XLogP: 15.66
• TPSA: 121.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.28
LogP ≤ 5	15.66
H-Bond Donors ≤ 5	1
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-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The IUPAC name of 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 153435197) is 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.

What is the SMILES notation for 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The canonical SMILES for 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is CCc1ccnc(-c2cc(CC)cc(-c3cc(-c4ccc(-c5ccc(C)s5)s4)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The InChIKey is GQCZOECGOASVEW-NQAHWAGXSA-N. The full InChI is InChI=1S/C28H25N3S2.C19H21F3N3S.CNS.Ru/c1-4-19-10-12-29-22(14-19)24-15-20(5-2)16-25(31-24)23-17-21(11-13-30-23)26-8-9-28(33-26)27-7-6-18(3)32-27;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h6-17H,4-5H2,1-3H3;7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b;15-12-,24-17-;;.

What are the key properties of 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 1007.28 g/mol, XLogP of 15.66, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 153435197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).