1-(4-phenacylpyrazin-4-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C56H45BF24N2O2 — CID 139738402

About 1-(4-phenacylpyrazin-4-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-(4-phenacylpyrazin-4-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139738402) has the molecular formula C56H45BF24N2O2 and a molecular weight of 1244.75 g/mol. Its IUPAC name is 1-(4-phenacylpyrazin-4-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 1-(4-phenacylpyrazin-4-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139738402
• Molecular Formula: C56H45BF24N2O2
• Molecular Weight: 1244.75 g/mol
• Exact Mass: 1244.32
• IUPAC Name: 1-(4-phenacylpyrazin-4-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: CCCCCCCCCCCC(=O)c1c[n+](CC(=O)c2ccccc2)ccn1.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.C24H33N2O2/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;1-2-3-4-5-6-7-8-9-13-16-23(27)22-19-26(18-17-25-22)20-24(28)21-14-11-10-12-15-21/h1-12H;10-12,14-15,17-19H,2-9,13,16,20H2,1H3/q-1;+1
• InChIKey: UJLSOUDBIKXDCO-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 50.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1244.75
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 1-(4-phenacylpyrazin-4-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 1-(4-phenacylpyrazin-4-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139738402) is 1-(4-phenacylpyrazin-4-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for 1-(4-phenacylpyrazin-4-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCCCCCC(=O)c1c[n+](CC(=O)c2ccccc2)ccn1.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 1-(4-phenacylpyrazin-4-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is UJLSOUDBIKXDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C24H33N2O2/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;1-2-3-4-5-6-7-8-9-13-16-23(27)22-19-26(18-17-25-22)20-24(28)21-14-11-10-12-15-21/h1-12H;10-12,14-15,17-19H,2-9,13,16,20H2,1H3/q-1;+1.

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

1-(4-phenacylpyrazin-4-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1244.75 g/mol, XLogP of 16.57, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-phenacylpyrazin-4-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139738402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).