3-methyl-1-(4-phenacylpyrazin-4-ium-2-yl)butan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C41H19BF20N2O2 — CID 139738475

About 3-methyl-1-(4-phenacylpyrazin-4-ium-2-yl)butan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

3-methyl-1-(4-phenacylpyrazin-4-ium-2-yl)butan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139738475) has the molecular formula C41H19BF20N2O2 and a molecular weight of 962.39 g/mol. Its IUPAC name is 3-methyl-1-(4-phenacylpyrazin-4-ium-2-yl)butan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 3-methyl-1-(4-phenacylpyrazin-4-ium-2-yl)butan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139738475
• Molecular Formula: C41H19BF20N2O2
• Molecular Weight: 962.39 g/mol
• Exact Mass: 962.12
• IUPAC Name: 3-methyl-1-(4-phenacylpyrazin-4-ium-2-yl)butan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CC(C)CC(=O)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.C17H19N2O2/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;1-13(2)10-16(20)15-11-19(9-8-18-15)12-17(21)14-6-4-3-5-7-14/h;3-9,11,13H,10,12H2,1-2H3/q-1;+1
• InChIKey: DNXOCKODBNAZFH-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 50.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.39
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-phenacylpyrazin-4-ium-2-yl)butan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 3-methyl-1-(4-phenacylpyrazin-4-ium-2-yl)butan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139738475) is 3-methyl-1-(4-phenacylpyrazin-4-ium-2-yl)butan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 3-methyl-1-(4-phenacylpyrazin-4-ium-2-yl)butan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 3-methyl-1-(4-phenacylpyrazin-4-ium-2-yl)butan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CC(C)CC(=O)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 3-methyl-1-(4-phenacylpyrazin-4-ium-2-yl)butan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is DNXOCKODBNAZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C17H19N2O2/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;1-13(2)10-16(20)15-11-19(9-8-18-15)12-17(21)14-6-4-3-5-7-14/h;3-9,11,13H,10,12H2,1-2H3/q-1;+1.

What are the key properties of 3-methyl-1-(4-phenacylpyrazin-4-ium-2-yl)butan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

3-methyl-1-(4-phenacylpyrazin-4-ium-2-yl)butan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 962.39 g/mol, XLogP of 8.33, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-(4-phenacylpyrazin-4-ium-2-yl)butan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139738475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).