3-[(1-benzylpyrazin-1-ium-2-yl)methyl]benzoic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C43H17BF20N2O2 — CID 139736732

About 3-[(1-benzylpyrazin-1-ium-2-yl)methyl]benzoic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

3-[(1-benzylpyrazin-1-ium-2-yl)methyl]benzoic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139736732) has the molecular formula C43H17BF20N2O2 and a molecular weight of 984.39 g/mol. Its IUPAC name is 3-[(1-benzylpyrazin-1-ium-2-yl)methyl]benzoic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 3-[(1-benzylpyrazin-1-ium-2-yl)methyl]benzoic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139736732
• Molecular Formula: C43H17BF20N2O2
• Molecular Weight: 984.39 g/mol
• Exact Mass: 984.11
• IUPAC Name: 3-[(1-benzylpyrazin-1-ium-2-yl)methyl]benzoic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(O)c1cccc(Cc2cncc[n+]2Cc2ccccc2)c1
• InChI: InChI=1S/C24BF20.C19H16N2O2/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;22-19(23)17-8-4-7-16(11-17)12-18-13-20-9-10-21(18)14-15-5-2-1-3-6-15/h;1-11,13H,12,14H2/q-1;/p+1
• InChIKey: XPQUWXNWOVSKGS-UHFFFAOYSA-O
• XLogP: 8.55
• TPSA: 54.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.39
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylpyrazin-1-ium-2-yl)methyl]benzoic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 3-[(1-benzylpyrazin-1-ium-2-yl)methyl]benzoic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139736732) is 3-[(1-benzylpyrazin-1-ium-2-yl)methyl]benzoic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 3-[(1-benzylpyrazin-1-ium-2-yl)methyl]benzoic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 3-[(1-benzylpyrazin-1-ium-2-yl)methyl]benzoic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(O)c1cccc(Cc2cncc[n+]2Cc2ccccc2)c1.

What is the InChIKey of 3-[(1-benzylpyrazin-1-ium-2-yl)methyl]benzoic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is XPQUWXNWOVSKGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C19H16N2O2/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;22-19(23)17-8-4-7-16(11-17)12-18-13-20-9-10-21(18)14-15-5-2-1-3-6-15/h;1-11,13H,12,14H2/q-1;/p+1.

What are the key properties of 3-[(1-benzylpyrazin-1-ium-2-yl)methyl]benzoic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

3-[(1-benzylpyrazin-1-ium-2-yl)methyl]benzoic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 984.39 g/mol, XLogP of 8.55, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-benzylpyrazin-1-ium-2-yl)methyl]benzoic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139736732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).