1-benzyl-3-ethylpyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C37H15BF20N2 — CID 139737414

About 1-benzyl-3-ethylpyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-benzyl-3-ethylpyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139737414) has the molecular formula C37H15BF20N2 and a molecular weight of 878.31 g/mol. Its IUPAC name is 1-benzyl-3-ethylpyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-benzyl-3-ethylpyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139737414
• Molecular Formula: C37H15BF20N2
• Molecular Weight: 878.31 g/mol
• Exact Mass: 878.10
• IUPAC Name: 1-benzyl-3-ethylpyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCc1c[n+](Cc2ccccc2)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.C13H15N2/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;1-2-13-11-15(9-8-14-13)10-12-6-4-3-5-7-12/h;3-9,11H,2,10H2,1H3/q-1;+1
• InChIKey: XCVROLBCIYYTCI-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 16.77 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.31
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-benzyl-3-ethylpyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-benzyl-3-ethylpyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139737414) is 1-benzyl-3-ethylpyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 1-benzyl-3-ethylpyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 1-benzyl-3-ethylpyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCc1c[n+](Cc2ccccc2)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-benzyl-3-ethylpyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is XCVROLBCIYYTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C13H15N2/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;1-2-13-11-15(9-8-14-13)10-12-6-4-3-5-7-12/h;3-9,11H,2,10H2,1H3/q-1;+1.

What are the key properties of 1-benzyl-3-ethylpyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

1-benzyl-3-ethylpyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 878.31 g/mol, XLogP of 7.83, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-ethylpyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139737414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).