1-benzylpyridin-1-ium-4-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C37H12BF20NO2 — CID 139731584

About 1-benzylpyridin-1-ium-4-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-benzylpyridin-1-ium-4-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139731584) has the molecular formula C37H12BF20NO2 and a molecular weight of 893.28 g/mol. Its IUPAC name is 1-benzylpyridin-1-ium-4-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-benzylpyridin-1-ium-4-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139731584
• Molecular Formula: C37H12BF20NO2
• Molecular Weight: 893.28 g/mol
• Exact Mass: 893.06
• IUPAC Name: 1-benzylpyridin-1-ium-4-carboxylic 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)c1cc[n+](Cc2ccccc2)cc1
• InChI: InChI=1S/C24BF20.C13H11NO2/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;15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h;1-9H,10H2/q-1;/p+1
• InChIKey: ZMSWURJSVTZNIO-UHFFFAOYSA-O
• XLogP: 7.57
• TPSA: 41.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.28
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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 1-benzylpyridin-1-ium-4-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-benzylpyridin-1-ium-4-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139731584) is 1-benzylpyridin-1-ium-4-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 1-benzylpyridin-1-ium-4-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 1-benzylpyridin-1-ium-4-carboxylic 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)c1cc[n+](Cc2ccccc2)cc1.

What is the InChIKey of 1-benzylpyridin-1-ium-4-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is ZMSWURJSVTZNIO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C13H11NO2/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;15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h;1-9H,10H2/q-1;/p+1.

What are the key properties of 1-benzylpyridin-1-ium-4-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

1-benzylpyridin-1-ium-4-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 893.28 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzylpyridin-1-ium-4-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139731584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).