2-methyl-1-(2-phenacylisoquinolin-2-ium-1-yl)propan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C45H20BF20NO2 — CID 139740096

About 2-methyl-1-(2-phenacylisoquinolin-2-ium-1-yl)propan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-methyl-1-(2-phenacylisoquinolin-2-ium-1-yl)propan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139740096) has the molecular formula C45H20BF20NO2 and a molecular weight of 997.43 g/mol. Its IUPAC name is 2-methyl-1-(2-phenacylisoquinolin-2-ium-1-yl)propan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-methyl-1-(2-phenacylisoquinolin-2-ium-1-yl)propan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139740096
• Molecular Formula: C45H20BF20NO2
• Molecular Weight: 997.43 g/mol
• Exact Mass: 997.13
• IUPAC Name: 2-methyl-1-(2-phenacylisoquinolin-2-ium-1-yl)propan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CC(C)C(=O)c1c2ccccc2cc[n+]1CC(=O)c1ccccc1.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
• InChI: InChI=1S/C24BF20.C21H20NO2/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;1-15(2)21(24)20-18-11-7-6-8-16(18)12-13-22(20)14-19(23)17-9-4-3-5-10-17/h;3-13,15H,14H2,1-2H3/q-1;+1
• InChIKey: QGPQTFCUZLLOJN-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 38.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.43
LogP ≤ 5	9.69
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-methyl-1-(2-phenacylisoquinolin-2-ium-1-yl)propan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-methyl-1-(2-phenacylisoquinolin-2-ium-1-yl)propan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139740096) is 2-methyl-1-(2-phenacylisoquinolin-2-ium-1-yl)propan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 2-methyl-1-(2-phenacylisoquinolin-2-ium-1-yl)propan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CC(C)C(=O)c1c2ccccc2cc[n+]1CC(=O)c1ccccc1.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.

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

The InChIKey is QGPQTFCUZLLOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C21H20NO2/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;1-15(2)21(24)20-18-11-7-6-8-16(18)12-13-22(20)14-19(23)17-9-4-3-5-10-17/h;3-13,15H,14H2,1-2H3/q-1;+1.

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

2-methyl-1-(2-phenacylisoquinolin-2-ium-1-yl)propan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 997.43 g/mol, XLogP of 9.69, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(2-phenacylisoquinolin-2-ium-1-yl)propan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139740096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).