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

C42H15BF20N2O2 — CID 139739188

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

2-phenacylisoquinolin-2-ium-1-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139739188) has the molecular formula C42H15BF20N2O2 and a molecular weight of 970.37 g/mol. Its IUPAC name is 2-phenacylisoquinolin-2-ium-1-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-phenacylisoquinolin-2-ium-1-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139739188
• Molecular Formula: C42H15BF20N2O2
• Molecular Weight: 970.37 g/mol
• Exact Mass: 970.09
• IUPAC Name: 2-phenacylisoquinolin-2-ium-1-carboxamide;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.NC(=O)c1c2ccccc2cc[n+]1CC(=O)c1ccccc1
• InChI: InChI=1S/C24BF20.C18H14N2O2/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;19-18(22)17-15-9-5-4-6-13(15)10-11-20(17)12-16(21)14-7-2-1-3-8-14/h;1-11H,12H2,(H-,19,22)/q-1;/p+1
• InChIKey: DKKZBBLJKHMNBI-UHFFFAOYSA-O
• XLogP: 7.96
• TPSA: 64.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.37
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
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-phenacylisoquinolin-2-ium-1-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-phenacylisoquinolin-2-ium-1-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139739188) is 2-phenacylisoquinolin-2-ium-1-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 2-phenacylisoquinolin-2-ium-1-carboxamide;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.NC(=O)c1c2ccccc2cc[n+]1CC(=O)c1ccccc1.

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

The InChIKey is DKKZBBLJKHMNBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C18H14N2O2/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;19-18(22)17-15-9-5-4-6-13(15)10-11-20(17)12-16(21)14-7-2-1-3-8-14/h;1-11H,12H2,(H-,19,22)/q-1;/p+1.

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

2-phenacylisoquinolin-2-ium-1-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 970.37 g/mol, XLogP of 7.96, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenacylisoquinolin-2-ium-1-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139739188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).