2-(2-fluorophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C39H11BF21NO — CID 139740397

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

2-(2-fluorophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139740397) has the molecular formula C39H11BF21NO and a molecular weight of 919.29 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-(2-fluorophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139740397
• Molecular Formula: C39H11BF21NO
• Molecular Weight: 919.29 g/mol
• Exact Mass: 919.06
• IUPAC Name: 2-(2-fluorophenoxy)isoquinolin-2-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.Fc1ccccc1O[n+]1ccc2ccccc2c1
• InChI: InChI=1S/C24BF20.C15H11FNO/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;16-14-7-3-4-8-15(14)18-17-10-9-12-5-1-2-6-13(12)11-17/h;1-11H/q-1;+1
• InChIKey: WLVQDKKVOQGWKE-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.29
LogP ≤ 5	8.95
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 2-(2-fluorophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-(2-fluorophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139740397) is 2-(2-fluorophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 2-(2-fluorophenoxy)isoquinolin-2-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.Fc1ccccc1O[n+]1ccc2ccccc2c1.

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

The InChIKey is WLVQDKKVOQGWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C15H11FNO/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;16-14-7-3-4-8-15(14)18-17-10-9-12-5-1-2-6-13(12)11-17/h;1-11H/q-1;+1.

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

2-(2-fluorophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 919.29 g/mol, XLogP of 8.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluorophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139740397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).