2-[2-(nitromethoxy)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C45H24BF24N3O4 — CID 139738124

About 2-[2-(nitromethoxy)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-[2-(nitromethoxy)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139738124) has the molecular formula C45H24BF24N3O4 and a molecular weight of 1137.47 g/mol. Its IUPAC name is 2-[2-(nitromethoxy)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 2-[2-(nitromethoxy)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139738124
• Molecular Formula: C45H24BF24N3O4
• Molecular Weight: 1137.47 g/mol
• Exact Mass: 1137.15
• IUPAC Name: 2-[2-(nitromethoxy)pyrazin-1-ium-1-yl]-1-phenylethanone;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+]1ccncc1OC[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C32H12BF24.C13H12N3O4/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;17-12(11-4-2-1-3-5-11)9-15-7-6-14-8-13(15)20-10-16(18)19/h1-12H;1-8H,9-10H2/q-1;+1
• InChIKey: FOKLUISAXAMKLK-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 86.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.47
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-[2-(nitromethoxy)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 2-[2-(nitromethoxy)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139738124) is 2-[2-(nitromethoxy)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for 2-[2-(nitromethoxy)pyrazin-1-ium-1-yl]-1-phenylethanone;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+]1ccncc1OC[N+](=O)[O-])c1ccccc1.

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

The InChIKey is FOKLUISAXAMKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C13H12N3O4/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;17-12(11-4-2-1-3-5-11)9-15-7-6-14-8-13(15)20-10-16(18)19/h1-12H;1-8H,9-10H2/q-1;+1.

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

2-[2-(nitromethoxy)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1137.47 g/mol, XLogP of 12.08, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(nitromethoxy)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139738124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).