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

C45H23BF24N2O3 — CID 139735405

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

4-phenacylpyrazin-4-ium-2-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139735405) has the molecular formula C45H23BF24N2O3 and a molecular weight of 1106.45 g/mol. Its IUPAC name is 4-phenacylpyrazin-4-ium-2-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 4-phenacylpyrazin-4-ium-2-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139735405
• Molecular Formula: C45H23BF24N2O3
• Molecular Weight: 1106.45 g/mol
• Exact Mass: 1106.14
• IUPAC Name: 4-phenacylpyrazin-4-ium-2-carboxylic 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(C[n+]1ccnc(C(=O)O)c1)c1ccccc1
• InChI: InChI=1S/C32H12BF24.C13H10N2O3/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;16-12(10-4-2-1-3-5-10)9-15-7-6-14-11(8-15)13(17)18/h1-12H;1-8H,9H2/q-1;/p+1
• InChIKey: GAGHZWMURJEXSX-UHFFFAOYSA-O
• XLogP: 12.16
• TPSA: 71.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1106.45
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-phenacylpyrazin-4-ium-2-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 4-phenacylpyrazin-4-ium-2-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139735405) is 4-phenacylpyrazin-4-ium-2-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for 4-phenacylpyrazin-4-ium-2-carboxylic 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(C[n+]1ccnc(C(=O)O)c1)c1ccccc1.

What is the InChIKey of 4-phenacylpyrazin-4-ium-2-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is GAGHZWMURJEXSX-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C13H10N2O3/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;16-12(10-4-2-1-3-5-10)9-15-7-6-14-11(8-15)13(17)18/h1-12H;1-8H,9H2/q-1;/p+1.

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

4-phenacylpyrazin-4-ium-2-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1106.45 g/mol, XLogP of 12.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenacylpyrazin-4-ium-2-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139735405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).