heptyl-octadecyl-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C55H58BF20N — CID 175728546

About heptyl-octadecyl-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

heptyl-octadecyl-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 175728546) has the molecular formula C55H58BF20N and a molecular weight of 1123.85 g/mol. Its IUPAC name is heptyl-octadecyl-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: heptyl-octadecyl-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 175728546
• Molecular Formula: C55H58BF20N
• Molecular Weight: 1123.85 g/mol
• Exact Mass: 1123.43
• IUPAC Name: heptyl-octadecyl-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCCCCCCCCCCCCCCCC[NH+](CCCCCCC)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/C31H57N.C24BF20/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-26-30-32(29-25-20-8-6-4-2)31-27-23-22-24-28-31;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/h22-24,27-28H,3-21,25-26,29-30H2,1-2H3;/q;-1/p+1
• InChIKey: GGCYXMUAAOSGCO-UHFFFAOYSA-O
• XLogP: 15.28
• TPSA: 4.44 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 28
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.85
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	0

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'}

Frequently Asked Questions

What is the IUPAC name of heptyl-octadecyl-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of heptyl-octadecyl-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 175728546) is heptyl-octadecyl-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for heptyl-octadecyl-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for heptyl-octadecyl-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCCCCCCCCCCCC[NH+](CCCCCCC)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 heptyl-octadecyl-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is GGCYXMUAAOSGCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H57N.C24BF20/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-26-30-32(29-25-20-8-6-4-2)31-27-23-22-24-28-31;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/h22-24,27-28H,3-21,25-26,29-30H2,1-2H3;/q;-1/p+1.

What are the key properties of heptyl-octadecyl-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

heptyl-octadecyl-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1123.85 g/mol, XLogP of 15.28, 28 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for heptyl-octadecyl-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 175728546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).