(2,3-dimethylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C45H19BF20N2O3 — CID 139737904

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

(2,3-dimethylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139737904) has the molecular formula C45H19BF20N2O3 and a molecular weight of 1026.43 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: (2,3-dimethylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139737904
• Molecular Formula: C45H19BF20N2O3
• Molecular Weight: 1026.43 g/mol
• Exact Mass: 1026.12
• IUPAC Name: (2,3-dimethylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: Cc1cccc(OC(=O)c2c[n+](CC(=O)c3ccccc3)ccn2)c1C.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.C21H19N2O3/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;1-15-7-6-10-20(16(15)2)26-21(25)18-13-23(12-11-22-18)14-19(24)17-8-4-3-5-9-17/h;3-13H,14H2,1-2H3/q-1;+1
• InChIKey: XVVOXYAGGCXSAW-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 60.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.43
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of (2,3-dimethylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139737904) is (2,3-dimethylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for (2,3-dimethylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Cc1cccc(OC(=O)c2c[n+](CC(=O)c3ccccc3)ccn2)c1C.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 (2,3-dimethylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is XVVOXYAGGCXSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C21H19N2O3/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;1-15-7-6-10-20(16(15)2)26-21(25)18-13-23(12-11-22-18)14-19(24)17-8-4-3-5-9-17/h;3-13H,14H2,1-2H3/q-1;+1.

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

(2,3-dimethylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1026.43 g/mol, XLogP of 8.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3-dimethylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139737904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).