3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C47H25BF24N2O4 — CID 139738135

About 3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139738135) has the molecular formula C47H25BF24N2O4 and a molecular weight of 1148.49 g/mol. Its IUPAC name is 3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139738135
• Molecular Formula: C47H25BF24N2O4
• Molecular Weight: 1148.49 g/mol
• Exact Mass: 1148.15
• IUPAC Name: 3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: 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.O=C(O)CC(=O)c1cncc[n+]1CC(=O)c1ccccc1
• InChI: InChI=1S/C32H12BF24.C15H12N2O4/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;18-13(8-15(20)21)12-9-16-6-7-17(12)10-14(19)11-4-2-1-3-5-11/h1-12H;1-7,9H,8,10H2/q-1;/p+1
• InChIKey: XZYPNUPUYCWYFG-UHFFFAOYSA-O
• XLogP: 12.12
• TPSA: 88.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1148.49
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139738135) is 3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for 3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is 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.O=C(O)CC(=O)c1cncc[n+]1CC(=O)c1ccccc1.

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

The InChIKey is XZYPNUPUYCWYFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C15H12N2O4/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;18-13(8-15(20)21)12-9-16-6-7-17(12)10-14(19)11-4-2-1-3-5-11/h1-12H;1-7,9H,8,10H2/q-1;/p+1.

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

3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1148.49 g/mol, XLogP of 12.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139738135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).