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

C41H14BClF20N2O — CID 139735758

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

1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139735758) has the molecular formula C41H14BClF20N2O and a molecular weight of 976.80 g/mol. Its IUPAC name is 1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139735758
• Molecular Formula: C41H14BClF20N2O
• Molecular Weight: 976.80 g/mol
• Exact Mass: 976.06
• IUPAC Name: 1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: Clc1cccc(Oc2c[n+](Cc3ccccc3)ccn2)c1.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.C17H14ClN2O/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;18-15-7-4-8-16(11-15)21-17-13-20(10-9-19-17)12-14-5-2-1-3-6-14/h;1-11,13H,12H2/q-1;+1
• InChIKey: LRCHUEDVMWHJIM-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 26.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.80
LogP ≤ 5	9.71
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-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139735758) is 1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Clc1cccc(Oc2c[n+](Cc3ccccc3)ccn2)c1.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-(3-chlorophenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is LRCHUEDVMWHJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C17H14ClN2O/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;18-15-7-4-8-16(11-15)21-17-13-20(10-9-19-17)12-14-5-2-1-3-6-14/h;1-11,13H,12H2/q-1;+1.

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

1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 976.80 g/mol, XLogP of 9.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139735758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).