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

C47H25BF24N2O5 — CID 139738411

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

2-(4-phenacylpyrazin-4-ium-2-carbonyl)oxyacetic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139738411) has the molecular formula C47H25BF24N2O5 and a molecular weight of 1164.49 g/mol. Its IUPAC name is 2-(4-phenacylpyrazin-4-ium-2-carbonyl)oxyacetic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 2-(4-phenacylpyrazin-4-ium-2-carbonyl)oxyacetic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139738411
• Molecular Formula: C47H25BF24N2O5
• Molecular Weight: 1164.49 g/mol
• Exact Mass: 1164.15
• IUPAC Name: 2-(4-phenacylpyrazin-4-ium-2-carbonyl)oxyacetic 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)COC(=O)c1c[n+](CC(=O)c2ccccc2)ccn1
• InChI: InChI=1S/C32H12BF24.C15H12N2O5/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(11-4-2-1-3-5-11)9-17-7-6-16-12(8-17)15(21)22-10-14(19)20/h1-12H;1-8H,9-10H2/q-1;/p+1
• InChIKey: QXITULPRKMONMW-UHFFFAOYSA-O
• XLogP: 11.71
• TPSA: 97.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1164.49
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-(4-phenacylpyrazin-4-ium-2-carbonyl)oxyacetic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139738411) is 2-(4-phenacylpyrazin-4-ium-2-carbonyl)oxyacetic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for 2-(4-phenacylpyrazin-4-ium-2-carbonyl)oxyacetic 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)COC(=O)c1c[n+](CC(=O)c2ccccc2)ccn1.

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

The InChIKey is QXITULPRKMONMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C15H12N2O5/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(11-4-2-1-3-5-11)9-17-7-6-16-12(8-17)15(21)22-10-14(19)20/h1-12H;1-8H,9-10H2/q-1;/p+1.

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

2-(4-phenacylpyrazin-4-ium-2-carbonyl)oxyacetic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1164.49 g/mol, XLogP of 11.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-phenacylpyrazin-4-ium-2-carbonyl)oxyacetic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139738411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).