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

C56H31BF24N2O2 — CID 139736953

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

(4-phenylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139736953) has the molecular formula C56H31BF24N2O2 and a molecular weight of 1230.64 g/mol. Its IUPAC name is (4-phenylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: (4-phenylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139736953
• Molecular Formula: C56H31BF24N2O2
• Molecular Weight: 1230.64 g/mol
• Exact Mass: 1230.21
• IUPAC Name: (4-phenylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate;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(Oc1ccc(-c2ccccc2)cc1)c1cncc[n+]1Cc1ccccc1
• InChI: InChI=1S/C32H12BF24.C24H19N2O2/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;27-24(23-17-25-15-16-26(23)18-19-7-3-1-4-8-19)28-22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1-12H;1-17H,18H2/q-1;+1
• InChIKey: QLOPPHVRXVOXJW-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 43.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1230.64
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4-phenylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139736953) is (4-phenylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for (4-phenylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate;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(Oc1ccc(-c2ccccc2)cc1)c1cncc[n+]1Cc1ccccc1.

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

The InChIKey is QLOPPHVRXVOXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C24H19N2O2/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;27-24(23-17-25-15-16-26(23)18-19-7-3-1-4-8-19)28-22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1-12H;1-17H,18H2/q-1;+1.

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

(4-phenylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1230.64 g/mol, XLogP of 15.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-phenylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139736953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).