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

C42H15BF20N2O2S — CID 139736723

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

1-phenyl-2-[3-(2-sulfanylphenoxy)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139736723) has the molecular formula C42H15BF20N2O2S and a molecular weight of 1002.43 g/mol. Its IUPAC name is 1-phenyl-2-[3-(2-sulfanylphenoxy)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-phenyl-2-[3-(2-sulfanylphenoxy)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139736723
• Molecular Formula: C42H15BF20N2O2S
• Molecular Weight: 1002.43 g/mol
• Exact Mass: 1002.06
• IUPAC Name: 1-phenyl-2-[3-(2-sulfanylphenoxy)pyrazin-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(C[n+]1ccnc(Oc2ccccc2S)c1)c1ccccc1
• InChI: InChI=1S/C24BF20.C18H14N2O2S/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;21-15(14-6-2-1-3-7-14)12-20-11-10-19-18(13-20)22-16-8-4-5-9-17(16)23/h;1-11,13H,12H2/q-1;/p+1
• InChIKey: AABSJOFUYOLNSM-UHFFFAOYSA-O
• XLogP: 9.18
• TPSA: 43.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.43
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[3-(2-sulfanylphenoxy)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-phenyl-2-[3-(2-sulfanylphenoxy)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139736723) is 1-phenyl-2-[3-(2-sulfanylphenoxy)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 1-phenyl-2-[3-(2-sulfanylphenoxy)pyrazin-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(C[n+]1ccnc(Oc2ccccc2S)c1)c1ccccc1.

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

The InChIKey is AABSJOFUYOLNSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C18H14N2O2S/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;21-15(14-6-2-1-3-7-14)12-20-11-10-19-18(13-20)22-16-8-4-5-9-17(16)23/h;1-11,13H,12H2/q-1;/p+1.

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

1-phenyl-2-[3-(2-sulfanylphenoxy)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1002.43 g/mol, XLogP of 9.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-2-[3-(2-sulfanylphenoxy)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139736723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).