1-(4-benzylpyrazin-4-ium-2-yl)-2-nitroethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C45H24BF24N3O3 — CID 139737212

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

1-(4-benzylpyrazin-4-ium-2-yl)-2-nitroethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139737212) has the molecular formula C45H24BF24N3O3 and a molecular weight of 1121.47 g/mol. Its IUPAC name is 1-(4-benzylpyrazin-4-ium-2-yl)-2-nitroethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 1-(4-benzylpyrazin-4-ium-2-yl)-2-nitroethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139737212
• Molecular Formula: C45H24BF24N3O3
• Molecular Weight: 1121.47 g/mol
• Exact Mass: 1121.15
• IUPAC Name: 1-(4-benzylpyrazin-4-ium-2-yl)-2-nitroethanone;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+](=O)[O-])c1c[n+](Cc2ccccc2)ccn1
• InChI: InChI=1S/C32H12BF24.C13H12N3O3/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;17-13(10-16(18)19)12-9-15(7-6-14-12)8-11-4-2-1-3-5-11/h1-12H;1-7,9H,8,10H2/q-1;+1
• InChIKey: NMJJILJHWIOZPW-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 76.98 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.47
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpyrazin-4-ium-2-yl)-2-nitroethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 1-(4-benzylpyrazin-4-ium-2-yl)-2-nitroethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139737212) is 1-(4-benzylpyrazin-4-ium-2-yl)-2-nitroethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for 1-(4-benzylpyrazin-4-ium-2-yl)-2-nitroethanone;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+](=O)[O-])c1c[n+](Cc2ccccc2)ccn1.

What is the InChIKey of 1-(4-benzylpyrazin-4-ium-2-yl)-2-nitroethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is NMJJILJHWIOZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C13H12N3O3/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;17-13(10-16(18)19)12-9-15(7-6-14-12)8-11-4-2-1-3-5-11/h1-12H;1-7,9H,8,10H2/q-1;+1.

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

1-(4-benzylpyrazin-4-ium-2-yl)-2-nitroethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1121.47 g/mol, XLogP of 12.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzylpyrazin-4-ium-2-yl)-2-nitroethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139737212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).