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

C48H17BF20N2O — CID 139738926

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

4-(2-phenacylisoquinolin-2-ium-1-yl)benzonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139738926) has the molecular formula C48H17BF20N2O and a molecular weight of 1028.45 g/mol. Its IUPAC name is 4-(2-phenacylisoquinolin-2-ium-1-yl)benzonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 4-(2-phenacylisoquinolin-2-ium-1-yl)benzonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139738926
• Molecular Formula: C48H17BF20N2O
• Molecular Weight: 1028.45 g/mol
• Exact Mass: 1028.11
• IUPAC Name: 4-(2-phenacylisoquinolin-2-ium-1-yl)benzonitrile;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.N#Cc1ccc(-c2c3ccccc3cc[n+]2CC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C24BF20.C24H17N2O/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;25-16-18-10-12-21(13-11-18)24-22-9-5-4-6-19(22)14-15-26(24)17-23(27)20-7-2-1-3-8-20/h;1-15H,17H2/q-1;+1
• InChIKey: YPDKRMKBXLBDFI-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 44.74 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.45
LogP ≤ 5	10.39
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 4-(2-phenacylisoquinolin-2-ium-1-yl)benzonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 4-(2-phenacylisoquinolin-2-ium-1-yl)benzonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139738926) is 4-(2-phenacylisoquinolin-2-ium-1-yl)benzonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 4-(2-phenacylisoquinolin-2-ium-1-yl)benzonitrile;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.N#Cc1ccc(-c2c3ccccc3cc[n+]2CC(=O)c2ccccc2)cc1.

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

The InChIKey is YPDKRMKBXLBDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C24H17N2O/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;25-16-18-10-12-21(13-11-18)24-22-9-5-4-6-19(22)14-15-26(24)17-23(27)20-7-2-1-3-8-20/h;1-15H,17H2/q-1;+1.

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

4-(2-phenacylisoquinolin-2-ium-1-yl)benzonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1028.45 g/mol, XLogP of 10.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-phenacylisoquinolin-2-ium-1-yl)benzonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139738926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).