1-phenyl-2-[4-(2-sulfanylacetyl)pyridin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C39H14BF20NO2S — CID 139731282

About 1-phenyl-2-[4-(2-sulfanylacetyl)pyridin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-phenyl-2-[4-(2-sulfanylacetyl)pyridin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139731282) has the molecular formula C39H14BF20NO2S and a molecular weight of 951.38 g/mol. Its IUPAC name is 1-phenyl-2-[4-(2-sulfanylacetyl)pyridin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-phenyl-2-[4-(2-sulfanylacetyl)pyridin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139731282
• Molecular Formula: C39H14BF20NO2S
• Molecular Weight: 951.38 g/mol
• Exact Mass: 951.05
• IUPAC Name: 1-phenyl-2-[4-(2-sulfanylacetyl)pyridin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(CS)c1cc[n+](CC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C24BF20.C15H13NO2S/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;17-14(12-4-2-1-3-5-12)10-16-8-6-13(7-9-16)15(18)11-19/h;1-9H,10-11H2/q-1;/p+1
• InChIKey: XKEUJGFEFVKAHW-UHFFFAOYSA-O
• XLogP: 7.82
• TPSA: 38.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.38
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[4-(2-sulfanylacetyl)pyridin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-phenyl-2-[4-(2-sulfanylacetyl)pyridin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139731282) is 1-phenyl-2-[4-(2-sulfanylacetyl)pyridin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 1-phenyl-2-[4-(2-sulfanylacetyl)pyridin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 1-phenyl-2-[4-(2-sulfanylacetyl)pyridin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(CS)c1cc[n+](CC(=O)c2ccccc2)cc1.

What is the InChIKey of 1-phenyl-2-[4-(2-sulfanylacetyl)pyridin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is XKEUJGFEFVKAHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C15H13NO2S/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;17-14(12-4-2-1-3-5-12)10-16-8-6-13(7-9-16)15(18)11-19/h;1-9H,10-11H2/q-1;/p+1.

What are the key properties of 1-phenyl-2-[4-(2-sulfanylacetyl)pyridin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

1-phenyl-2-[4-(2-sulfanylacetyl)pyridin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 951.38 g/mol, XLogP of 7.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-2-[4-(2-sulfanylacetyl)pyridin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139731282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).