1-benzylpyrazin-1-ium-2,3-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C45H23BF24N2O4 — CID 139737134

About 1-benzylpyrazin-1-ium-2,3-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-benzylpyrazin-1-ium-2,3-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139737134) has the molecular formula C45H23BF24N2O4 and a molecular weight of 1122.45 g/mol. Its IUPAC name is 1-benzylpyrazin-1-ium-2,3-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 1-benzylpyrazin-1-ium-2,3-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139737134
• Molecular Formula: C45H23BF24N2O4
• Molecular Weight: 1122.45 g/mol
• Exact Mass: 1122.14
• IUPAC Name: 1-benzylpyrazin-1-ium-2,3-dicarboxylic acid;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(O)c1ncc[n+](Cc2ccccc2)c1C(=O)O
• InChI: InChI=1S/C32H12BF24.C13H10N2O4/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;16-12(17)10-11(13(18)19)15(7-6-14-10)8-9-4-2-1-3-5-9/h1-12H;1-7H,8H2,(H-,16,17,18,19)/q-1;/p+1
• InChIKey: FCKTUWWILXKKTH-UHFFFAOYSA-O
• XLogP: 12.03
• TPSA: 91.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.45
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-benzylpyrazin-1-ium-2,3-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 1-benzylpyrazin-1-ium-2,3-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139737134) is 1-benzylpyrazin-1-ium-2,3-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for 1-benzylpyrazin-1-ium-2,3-dicarboxylic acid;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(O)c1ncc[n+](Cc2ccccc2)c1C(=O)O.

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

The InChIKey is FCKTUWWILXKKTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C13H10N2O4/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;16-12(17)10-11(13(18)19)15(7-6-14-10)8-9-4-2-1-3-5-9/h1-12H;1-7H,8H2,(H-,16,17,18,19)/q-1;/p+1.

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

1-benzylpyrazin-1-ium-2,3-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1122.45 g/mol, XLogP of 12.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzylpyrazin-1-ium-2,3-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139737134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).