1-phenyl-2-(3-prop-1-en-2-ylpyrazin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C39H15BF20N2O — CID 139735846

About 1-phenyl-2-(3-prop-1-en-2-ylpyrazin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-phenyl-2-(3-prop-1-en-2-ylpyrazin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139735846) has the molecular formula C39H15BF20N2O and a molecular weight of 918.33 g/mol. Its IUPAC name is 1-phenyl-2-(3-prop-1-en-2-ylpyrazin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-phenyl-2-(3-prop-1-en-2-ylpyrazin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139735846
• Molecular Formula: C39H15BF20N2O
• Molecular Weight: 918.33 g/mol
• Exact Mass: 918.10
• IUPAC Name: 1-phenyl-2-(3-prop-1-en-2-ylpyrazin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: C=C(C)c1c[n+](CC(=O)c2ccccc2)ccn1.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
• InChI: InChI=1S/C24BF20.C15H15N2O/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;1-12(2)14-10-17(9-8-16-14)11-15(18)13-6-4-3-5-7-13/h;3-10H,1,11H2,2H3/q-1;+1
• InChIKey: YRBTZLOCSIZUQI-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 33.84 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.33
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(3-prop-1-en-2-ylpyrazin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-phenyl-2-(3-prop-1-en-2-ylpyrazin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139735846) is 1-phenyl-2-(3-prop-1-en-2-ylpyrazin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 1-phenyl-2-(3-prop-1-en-2-ylpyrazin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 1-phenyl-2-(3-prop-1-en-2-ylpyrazin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is C=C(C)c1c[n+](CC(=O)c2ccccc2)ccn1.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.

What is the InChIKey of 1-phenyl-2-(3-prop-1-en-2-ylpyrazin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is YRBTZLOCSIZUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C15H15N2O/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;1-12(2)14-10-17(9-8-16-14)11-15(18)13-6-4-3-5-7-13/h;3-10H,1,11H2,2H3/q-1;+1.

What are the key properties of 1-phenyl-2-(3-prop-1-en-2-ylpyrazin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

1-phenyl-2-(3-prop-1-en-2-ylpyrazin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 918.33 g/mol, XLogP of 8.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-2-(3-prop-1-en-2-ylpyrazin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139735846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).