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

C77H86BF20NO — CID 139739583

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

2-(2,3-dioctadecylisoquinolin-2-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139739583) has the molecular formula C77H86BF20NO and a molecular weight of 1432.31 g/mol. Its IUPAC name is 2-(2,3-dioctadecylisoquinolin-2-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-(2,3-dioctadecylisoquinolin-2-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139739583
• Molecular Formula: C77H86BF20NO
• Molecular Weight: 1432.31 g/mol
• Exact Mass: 1431.65
• IUPAC Name: 2-(2,3-dioctadecylisoquinolin-2-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCCCCCCCCCCCCCCCCc1cc2ccccc2c(CC(=O)c2ccccc2)[n+]1CCCCCCCCCCCCCCCCCC.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/C53H86NO.C24BF20/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-43-50-46-49-42-37-38-44-51(49)52(47-53(55)48-40-34-33-35-41-48)54(50)45-39-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;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/h33-35,37-38,40-42,44,46H,3-32,36,39,43,45,47H2,1-2H3;/q+1;-1
• InChIKey: YNPWWEQWTOSUPL-UHFFFAOYSA-N
• XLogP: 22.46
• TPSA: 20.95 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 41
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1432.31
LogP ≤ 5	22.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2,3-dioctadecylisoquinolin-2-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-(2,3-dioctadecylisoquinolin-2-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139739583) is 2-(2,3-dioctadecylisoquinolin-2-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 2-(2,3-dioctadecylisoquinolin-2-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCCCCCCCCCCCCc1cc2ccccc2c(CC(=O)c2ccccc2)[n+]1CCCCCCCCCCCCCCCCCC.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-(2,3-dioctadecylisoquinolin-2-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is YNPWWEQWTOSUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H86NO.C24BF20/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-43-50-46-49-42-37-38-44-51(49)52(47-53(55)48-40-34-33-35-41-48)54(50)45-39-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;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/h33-35,37-38,40-42,44,46H,3-32,36,39,43,45,47H2,1-2H3;/q+1;-1.

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

2-(2,3-dioctadecylisoquinolin-2-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1432.31 g/mol, XLogP of 22.46, 41 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dioctadecylisoquinolin-2-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139739583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).