1-benzylquinolin-1-ium-7-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C41H14BF20NO2 — CID 139742153

About 1-benzylquinolin-1-ium-7-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-benzylquinolin-1-ium-7-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139742153) has the molecular formula C41H14BF20NO2 and a molecular weight of 943.34 g/mol. Its IUPAC name is 1-benzylquinolin-1-ium-7-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-benzylquinolin-1-ium-7-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139742153
• Molecular Formula: C41H14BF20NO2
• Molecular Weight: 943.34 g/mol
• Exact Mass: 943.08
• IUPAC Name: 1-benzylquinolin-1-ium-7-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)c1ccc2ccc[n+](Cc3ccccc3)c2c1
• InChI: InChI=1S/C24BF20.C17H13NO2/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;19-17(20)15-9-8-14-7-4-10-18(16(14)11-15)12-13-5-2-1-3-6-13/h;1-11H,12H2/q-1;/p+1
• InChIKey: INVJEBUKKILUPD-UHFFFAOYSA-O
• XLogP: 8.72
• TPSA: 41.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.34
LogP ≤ 5	8.72
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-benzylquinolin-1-ium-7-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-benzylquinolin-1-ium-7-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139742153) is 1-benzylquinolin-1-ium-7-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 1-benzylquinolin-1-ium-7-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 1-benzylquinolin-1-ium-7-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)c1ccc2ccc[n+](Cc3ccccc3)c2c1.

What is the InChIKey of 1-benzylquinolin-1-ium-7-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is INVJEBUKKILUPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C17H13NO2/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;19-17(20)15-9-8-14-7-4-10-18(16(14)11-15)12-13-5-2-1-3-6-13/h;1-11H,12H2/q-1;/p+1.

What are the key properties of 1-benzylquinolin-1-ium-7-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

1-benzylquinolin-1-ium-7-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 943.34 g/mol, XLogP of 8.72, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzylquinolin-1-ium-7-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139742153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).