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

C50H27BF24N2O3 — CID 139736618

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

(4-hydroxyphenyl) 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139736618) has the molecular formula C50H27BF24N2O3 and a molecular weight of 1170.54 g/mol. Its IUPAC name is (4-hydroxyphenyl) 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: (4-hydroxyphenyl) 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139736618
• Molecular Formula: C50H27BF24N2O3
• Molecular Weight: 1170.54 g/mol
• Exact Mass: 1170.17
• IUPAC Name: (4-hydroxyphenyl) 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(O)cc1)c1cncc[n+]1Cc1ccccc1
• InChI: InChI=1S/C32H12BF24.C18H14N2O3/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;21-15-6-8-16(9-7-15)23-18(22)17-12-19-10-11-20(17)13-14-4-2-1-3-5-14/h1-12H;1-12H,13H2/q-1;/p+1
• InChIKey: OUJQLWLMNLHICP-UHFFFAOYSA-O
• XLogP: 13.56
• TPSA: 63.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1170.54
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (4-hydroxyphenyl) 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139736618) is (4-hydroxyphenyl) 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for (4-hydroxyphenyl) 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(O)cc1)c1cncc[n+]1Cc1ccccc1.

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

The InChIKey is OUJQLWLMNLHICP-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C18H14N2O3/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;21-15-6-8-16(9-7-15)23-18(22)17-12-19-10-11-20(17)13-14-4-2-1-3-5-14/h1-12H;1-12H,13H2/q-1;/p+1.

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

(4-hydroxyphenyl) 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1170.54 g/mol, XLogP of 13.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-hydroxyphenyl) 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139736618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).