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

C45H21BF20N2O — CID 139736371

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

1-phenyl-2-[2-(4-propan-2-ylphenyl)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139736371) has the molecular formula C45H21BF20N2O and a molecular weight of 996.45 g/mol. Its IUPAC name is 1-phenyl-2-[2-(4-propan-2-ylphenyl)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-phenyl-2-[2-(4-propan-2-ylphenyl)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139736371
• Molecular Formula: C45H21BF20N2O
• Molecular Weight: 996.45 g/mol
• Exact Mass: 996.14
• IUPAC Name: 1-phenyl-2-[2-(4-propan-2-ylphenyl)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CC(C)c1ccc(-c2cncc[n+]2CC(=O)c2ccccc2)cc1.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.C21H21N2O/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;1-16(2)17-8-10-18(11-9-17)20-14-22-12-13-23(20)15-21(24)19-6-4-3-5-7-19/h;3-14,16H,15H2,1-2H3/q-1;+1
• InChIKey: CFJBJWWMKXBDCJ-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 33.84 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.45
LogP ≤ 5	9.89
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-[2-(4-propan-2-ylphenyl)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-phenyl-2-[2-(4-propan-2-ylphenyl)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139736371) is 1-phenyl-2-[2-(4-propan-2-ylphenyl)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 1-phenyl-2-[2-(4-propan-2-ylphenyl)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CC(C)c1ccc(-c2cncc[n+]2CC(=O)c2ccccc2)cc1.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-[2-(4-propan-2-ylphenyl)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is CFJBJWWMKXBDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C21H21N2O/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;1-16(2)17-8-10-18(11-9-17)20-14-22-12-13-23(20)15-21(24)19-6-4-3-5-7-19/h;3-14,16H,15H2,1-2H3/q-1;+1.

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

1-phenyl-2-[2-(4-propan-2-ylphenyl)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 996.45 g/mol, XLogP of 9.89, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-2-[2-(4-propan-2-ylphenyl)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139736371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).