2-(1-phenacylpyrazin-1-ium-2-yl)oxyacetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C38H13BF20N2O4 — CID 139738532

About 2-(1-phenacylpyrazin-1-ium-2-yl)oxyacetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-(1-phenacylpyrazin-1-ium-2-yl)oxyacetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139738532) has the molecular formula C38H13BF20N2O4 and a molecular weight of 952.30 g/mol. Its IUPAC name is 2-(1-phenacylpyrazin-1-ium-2-yl)oxyacetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-(1-phenacylpyrazin-1-ium-2-yl)oxyacetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139738532
• Molecular Formula: C38H13BF20N2O4
• Molecular Weight: 952.30 g/mol
• Exact Mass: 952.06
• IUPAC Name: 2-(1-phenacylpyrazin-1-ium-2-yl)oxyacetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: 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.O=C(O)COc1cncc[n+]1CC(=O)c1ccccc1
• InChI: InChI=1S/C24BF20.C14H12N2O4/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;17-12(11-4-2-1-3-5-11)9-16-7-6-15-8-13(16)20-10-14(18)19/h;1-8H,9-10H2/q-1;/p+1
• InChIKey: HUPJYRGRBWSIEN-UHFFFAOYSA-O
• XLogP: 6.56
• TPSA: 80.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.30
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(1-phenacylpyrazin-1-ium-2-yl)oxyacetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-(1-phenacylpyrazin-1-ium-2-yl)oxyacetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139738532) is 2-(1-phenacylpyrazin-1-ium-2-yl)oxyacetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 2-(1-phenacylpyrazin-1-ium-2-yl)oxyacetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 2-(1-phenacylpyrazin-1-ium-2-yl)oxyacetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is 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.O=C(O)COc1cncc[n+]1CC(=O)c1ccccc1.

What is the InChIKey of 2-(1-phenacylpyrazin-1-ium-2-yl)oxyacetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is HUPJYRGRBWSIEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C14H12N2O4/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;17-12(11-4-2-1-3-5-11)9-16-7-6-15-8-13(16)20-10-14(18)19/h;1-8H,9-10H2/q-1;/p+1.

What are the key properties of 2-(1-phenacylpyrazin-1-ium-2-yl)oxyacetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

2-(1-phenacylpyrazin-1-ium-2-yl)oxyacetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 952.30 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-phenacylpyrazin-1-ium-2-yl)oxyacetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139738532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).