1-(4-bromophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C49H19BBrF20NO2 — CID 139740572

About 1-(4-bromophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-(4-bromophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139740572) has the molecular formula C49H19BBrF20NO2 and a molecular weight of 1124.37 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139740572
• Molecular Formula: C49H19BBrF20NO2
• Molecular Weight: 1124.37 g/mol
• Exact Mass: 1123.04
• IUPAC Name: 1-(4-bromophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone;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(Cc1c2ccccc2cc[n+]1CC(=O)c1ccccc1)c1ccc(Br)cc1
• InChI: InChI=1S/C25H19BrNO2.C24BF20/c26-21-12-10-20(11-13-21)24(28)16-23-22-9-5-4-6-18(22)14-15-27(23)17-25(29)19-7-2-1-3-8-19;26-5-1(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/h1-15H,16-17H2;/q+1;-1
• InChIKey: MPAPZPMTIFIZNA-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 38.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.37
LogP ≤ 5	11.04
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 1-(4-bromophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-(4-bromophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139740572) is 1-(4-bromophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 1-(4-bromophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 1-(4-bromophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone;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(Cc1c2ccccc2cc[n+]1CC(=O)c1ccccc1)c1ccc(Br)cc1.

What is the InChIKey of 1-(4-bromophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is MPAPZPMTIFIZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrNO2.C24BF20/c26-21-12-10-20(11-13-21)24(28)16-23-22-9-5-4-6-18(22)14-15-27(23)17-25(29)19-7-2-1-3-8-19;26-5-1(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/h1-15H,16-17H2;/q+1;-1.

What are the key properties of 1-(4-bromophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

1-(4-bromophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1124.37 g/mol, XLogP of 11.04, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139740572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).