1-benzyl-2-(2-fluorophenoxy)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C46H17BF21NO — CID 139742245

About 1-benzyl-2-(2-fluorophenoxy)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-benzyl-2-(2-fluorophenoxy)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139742245) has the molecular formula C46H17BF21NO and a molecular weight of 1009.42 g/mol. Its IUPAC name is 1-benzyl-2-(2-fluorophenoxy)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-benzyl-2-(2-fluorophenoxy)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139742245
• Molecular Formula: C46H17BF21NO
• Molecular Weight: 1009.42 g/mol
• Exact Mass: 1009.11
• IUPAC Name: 1-benzyl-2-(2-fluorophenoxy)quinolin-1-ium;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.Fc1ccccc1Oc1ccc2ccccc2[n+]1Cc1ccccc1
• InChI: InChI=1S/C24BF20.C22H17FNO/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;23-19-11-5-7-13-21(19)25-22-15-14-18-10-4-6-12-20(18)24(22)16-17-8-2-1-3-9-17/h;1-15H,16H2/q-1;+1
• InChIKey: CVKVTZORZSVGKW-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.42
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	0
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-benzyl-2-(2-fluorophenoxy)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-benzyl-2-(2-fluorophenoxy)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139742245) is 1-benzyl-2-(2-fluorophenoxy)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 1-benzyl-2-(2-fluorophenoxy)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 1-benzyl-2-(2-fluorophenoxy)quinolin-1-ium;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.Fc1ccccc1Oc1ccc2ccccc2[n+]1Cc1ccccc1.

What is the InChIKey of 1-benzyl-2-(2-fluorophenoxy)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is CVKVTZORZSVGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C22H17FNO/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;23-19-11-5-7-13-21(19)25-22-15-14-18-10-4-6-12-20(18)24(22)16-17-8-2-1-3-9-17/h;1-15H,16H2/q-1;+1.

What are the key properties of 1-benzyl-2-(2-fluorophenoxy)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

1-benzyl-2-(2-fluorophenoxy)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1009.42 g/mol, XLogP of 10.95, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-(2-fluorophenoxy)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139742245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).