2-[3-[(4-methylphenyl)methyl]pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C44H19BF20N2O — CID 139738312

About 2-[3-[(4-methylphenyl)methyl]pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-[3-[(4-methylphenyl)methyl]pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139738312) has the molecular formula C44H19BF20N2O and a molecular weight of 982.42 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)methyl]pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-[3-[(4-methylphenyl)methyl]pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139738312
• Molecular Formula: C44H19BF20N2O
• Molecular Weight: 982.42 g/mol
• Exact Mass: 982.13
• IUPAC Name: 2-[3-[(4-methylphenyl)methyl]pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: Cc1ccc(Cc2c[n+](CC(=O)c3ccccc3)ccn2)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.C20H19N2O/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;1-16-7-9-17(10-8-16)13-19-14-22(12-11-21-19)15-20(23)18-5-3-2-4-6-18/h;2-12,14H,13,15H2,1H3/q-1;+1
• InChIKey: BMKPBSYXXXJWTJ-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 33.84 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.42
LogP ≤ 5	9.00
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 2-[3-[(4-methylphenyl)methyl]pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-[3-[(4-methylphenyl)methyl]pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139738312) is 2-[3-[(4-methylphenyl)methyl]pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 2-[3-[(4-methylphenyl)methyl]pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Cc1ccc(Cc2c[n+](CC(=O)c3ccccc3)ccn2)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 2-[3-[(4-methylphenyl)methyl]pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is BMKPBSYXXXJWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C20H19N2O/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;1-16-7-9-17(10-8-16)13-19-14-22(12-11-21-19)15-20(23)18-5-3-2-4-6-18/h;2-12,14H,13,15H2,1H3/q-1;+1.

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

2-[3-[(4-methylphenyl)methyl]pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 982.42 g/mol, XLogP of 9.00, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-methylphenyl)methyl]pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139738312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).