1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C49H26BClF24N2O — CID 139738228

About 1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139738228) has the molecular formula C49H26BClF24N2O and a molecular weight of 1160.98 g/mol. Its IUPAC name is 1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139738228
• Molecular Formula: C49H26BClF24N2O
• Molecular Weight: 1160.98 g/mol
• Exact Mass: 1160.14
• IUPAC Name: 1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: Clc1cccc(Oc2c[n+](Cc3ccccc3)ccn2)c1.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.C17H14ClN2O/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;18-15-7-4-8-16(11-15)21-17-13-20(10-9-19-17)12-14-5-2-1-3-6-14/h1-12H;1-11,13H,12H2/q-1;+1
• InChIKey: GFPFTMBFGJBMJE-UHFFFAOYSA-N
• XLogP: 15.08
• TPSA: 26.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1160.98
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	0
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 1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139738228) is 1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for 1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Clc1cccc(Oc2c[n+](Cc3ccccc3)ccn2)c1.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-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is GFPFTMBFGJBMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C17H14ClN2O/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;18-15-7-4-8-16(11-15)21-17-13-20(10-9-19-17)12-14-5-2-1-3-6-14/h1-12H;1-11,13H,12H2/q-1;+1.

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

1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1160.98 g/mol, XLogP of 15.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139738228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).