4-phenacyl-1H-pyrazin-4-ium-2-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C44H23BF24N2O2 — CID 139738007

About 4-phenacyl-1H-pyrazin-4-ium-2-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

4-phenacyl-1H-pyrazin-4-ium-2-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139738007) has the molecular formula C44H23BF24N2O2 and a molecular weight of 1078.44 g/mol. Its IUPAC name is 4-phenacyl-1H-pyrazin-4-ium-2-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 4-phenacyl-1H-pyrazin-4-ium-2-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139738007
• Molecular Formula: C44H23BF24N2O2
• Molecular Weight: 1078.44 g/mol
• Exact Mass: 1078.15
• IUPAC Name: 4-phenacyl-1H-pyrazin-4-ium-2-one;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+]1cc[nH]c(=O)c1)c1ccccc1
• InChI: InChI=1S/C32H12BF24.C12H10N2O2/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;15-11(10-4-2-1-3-5-10)8-14-7-6-13-12(16)9-14/h1-12H;1-7,9H,8H2/q-1;/p+1
• InChIKey: QBSKXHJPUKPWBE-UHFFFAOYSA-O
• XLogP: 11.76
• TPSA: 53.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.44
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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-phenacyl-1H-pyrazin-4-ium-2-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 4-phenacyl-1H-pyrazin-4-ium-2-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139738007) is 4-phenacyl-1H-pyrazin-4-ium-2-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 4-phenacyl-1H-pyrazin-4-ium-2-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 4-phenacyl-1H-pyrazin-4-ium-2-one;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+]1cc[nH]c(=O)c1)c1ccccc1.

What is the InChIKey of 4-phenacyl-1H-pyrazin-4-ium-2-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is QBSKXHJPUKPWBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C12H10N2O2/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;15-11(10-4-2-1-3-5-10)8-14-7-6-13-12(16)9-14/h1-12H;1-7,9H,8H2/q-1;/p+1.

What are the key properties of 4-phenacyl-1H-pyrazin-4-ium-2-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

4-phenacyl-1H-pyrazin-4-ium-2-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1078.44 g/mol, XLogP of 11.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenacyl-1H-pyrazin-4-ium-2-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139738007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).