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

C37H12BF20N3O2 — CID 139735295

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

1-phenacylpyrazin-1-ium-2-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139735295) has the molecular formula C37H12BF20N3O2 and a molecular weight of 921.29 g/mol. Its IUPAC name is 1-phenacylpyrazin-1-ium-2-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-phenacylpyrazin-1-ium-2-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139735295
• Molecular Formula: C37H12BF20N3O2
• Molecular Weight: 921.29 g/mol
• Exact Mass: 921.07
• IUPAC Name: 1-phenacylpyrazin-1-ium-2-carboxamide;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.NC(=O)c1cncc[n+]1CC(=O)c1ccccc1
• InChI: InChI=1S/C24BF20.C13H11N3O2/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;14-13(18)11-8-15-6-7-16(11)9-12(17)10-4-2-1-3-5-10/h;1-8H,9H2,(H-,14,18)/q-1;/p+1
• InChIKey: KDLUKCAYKALYKT-UHFFFAOYSA-O
• XLogP: 6.20
• TPSA: 76.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.29
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 1-phenacylpyrazin-1-ium-2-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139735295) is 1-phenacylpyrazin-1-ium-2-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 1-phenacylpyrazin-1-ium-2-carboxamide;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.NC(=O)c1cncc[n+]1CC(=O)c1ccccc1.

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

The InChIKey is KDLUKCAYKALYKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C13H11N3O2/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;14-13(18)11-8-15-6-7-16(11)9-12(17)10-4-2-1-3-5-10/h;1-8H,9H2,(H-,14,18)/q-1;/p+1.

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

1-phenacylpyrazin-1-ium-2-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 921.29 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenacylpyrazin-1-ium-2-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139735295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).