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

C42H17BF20N2O — CID 139736516

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

1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139736516) has the molecular formula C42H17BF20N2O and a molecular weight of 956.38 g/mol. Its IUPAC name is 1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139736516
• Molecular Formula: C42H17BF20N2O
• Molecular Weight: 956.38 g/mol
• Exact Mass: 956.11
• IUPAC Name: 1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: Cc1ccc(Oc2c[n+](Cc3ccccc3)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.C18H17N2O/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;1-15-7-9-17(10-8-15)21-18-14-20(12-11-19-18)13-16-5-3-2-4-6-16/h;2-12,14H,13H2,1H3/q-1;+1
• InChIKey: GGVQSALQMCLTCG-UHFFFAOYSA-N
• XLogP: 9.36
• 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	956.38
LogP ≤ 5	9.36
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-(4-methylphenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139736516) is 1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Cc1ccc(Oc2c[n+](Cc3ccccc3)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 1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is GGVQSALQMCLTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C18H17N2O/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;1-15-7-9-17(10-8-15)21-18-14-20(12-11-19-18)13-16-5-3-2-4-6-16/h;2-12,14H,13H2,1H3/q-1;+1.

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

1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 956.38 g/mol, XLogP of 9.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139736516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).