(3-methylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C52H29BF24N2O3 — CID 139737993

About (3-methylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

(3-methylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139737993) has the molecular formula C52H29BF24N2O3 and a molecular weight of 1196.58 g/mol. Its IUPAC name is (3-methylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: (3-methylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139737993
• Molecular Formula: C52H29BF24N2O3
• Molecular Weight: 1196.58 g/mol
• Exact Mass: 1196.19
• IUPAC Name: (3-methylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: Cc1cccc(OC(=O)c2c[n+](CC(=O)c3ccccc3)ccn2)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.C20H17N2O3/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;1-15-6-5-9-17(12-15)25-20(24)18-13-22(11-10-21-18)14-19(23)16-7-3-2-4-8-16/h1-12H;2-13H,14H2,1H3/q-1;+1
• InChIKey: GJZJQAALKGEWIO-UHFFFAOYSA-N
• XLogP: 13.99
• TPSA: 60.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1196.58
LogP ≤ 5	13.99
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 (3-methylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of (3-methylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139737993) is (3-methylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for (3-methylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for (3-methylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Cc1cccc(OC(=O)c2c[n+](CC(=O)c3ccccc3)ccn2)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 (3-methylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is GJZJQAALKGEWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C20H17N2O3/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;1-15-6-5-9-17(12-15)25-20(24)18-13-22(11-10-21-18)14-19(23)16-7-3-2-4-8-16/h1-12H;2-13H,14H2,1H3/q-1;+1.

What are the key properties of (3-methylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

(3-methylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1196.58 g/mol, XLogP of 13.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139737993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).