2-[1-(2-fluorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C47H17BF21NO2 — CID 139739487

About 2-[1-(2-fluorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-[1-(2-fluorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139739487) has the molecular formula C47H17BF21NO2 and a molecular weight of 1037.43 g/mol. Its IUPAC name is 2-[1-(2-fluorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-[1-(2-fluorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139739487
• Molecular Formula: C47H17BF21NO2
• Molecular Weight: 1037.43 g/mol
• Exact Mass: 1037.10
• IUPAC Name: 2-[1-(2-fluorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;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(C[n+]1ccc2ccccc2c1Oc1ccccc1F)c1ccccc1
• InChI: InChI=1S/C24BF20.C23H17FNO2/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;24-20-12-6-7-13-22(20)27-23-19-11-5-4-8-17(19)14-15-25(23)16-21(26)18-9-2-1-3-10-18/h;1-15H,16H2/q-1;+1
• InChIKey: KULOGTZTDOLYGE-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 30.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.43
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	0
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 2-[1-(2-fluorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-[1-(2-fluorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139739487) is 2-[1-(2-fluorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 2-[1-(2-fluorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 2-[1-(2-fluorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;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(C[n+]1ccc2ccccc2c1Oc1ccccc1F)c1ccccc1.

What is the InChIKey of 2-[1-(2-fluorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is KULOGTZTDOLYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C23H17FNO2/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;24-20-12-6-7-13-22(20)27-23-19-11-5-4-8-17(19)14-15-25(23)16-21(26)18-9-2-1-3-10-18/h;1-15H,16H2/q-1;+1.

What are the key properties of 2-[1-(2-fluorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

2-[1-(2-fluorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1037.43 g/mol, XLogP of 10.79, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-fluorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139739487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).