(2,5-dimethylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C53H31BF24N2O3 — CID 139735508

About (2,5-dimethylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

(2,5-dimethylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139735508) has the molecular formula C53H31BF24N2O3 and a molecular weight of 1210.61 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: (2,5-dimethylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139735508
• Molecular Formula: C53H31BF24N2O3
• Molecular Weight: 1210.61 g/mol
• Exact Mass: 1210.20
• IUPAC Name: (2,5-dimethylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: Cc1ccc(C)c(OC(=O)c2cncc[n+]2CC(=O)c2ccccc2)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H12BF24.C21H19N2O3/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-15-8-9-16(2)20(12-15)26-21(25)18-13-22-10-11-23(18)14-19(24)17-6-4-3-5-7-17/h1-12H;3-13H,14H2,1-2H3/q-1;+1
• InChIKey: PXQDBLAPUKNOTM-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 60.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1210.61
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 (2,5-dimethylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of (2,5-dimethylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139735508) is (2,5-dimethylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for (2,5-dimethylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for (2,5-dimethylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Cc1ccc(C)c(OC(=O)c2cncc[n+]2CC(=O)c2ccccc2)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.

What is the InChIKey of (2,5-dimethylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is PXQDBLAPUKNOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C21H19N2O3/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-15-8-9-16(2)20(12-15)26-21(25)18-13-22-10-11-23(18)14-19(24)17-6-4-3-5-7-17/h1-12H;3-13H,14H2,1-2H3/q-1;+1.

What are the key properties of (2,5-dimethylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

(2,5-dimethylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1210.61 g/mol, XLogP of 14.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dimethylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139735508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).