decyl-(2-methylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C59H66BF20N — CID 158609102

About decyl-(2-methylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

decyl-(2-methylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 158609102) has the molecular formula C59H66BF20N and a molecular weight of 1179.96 g/mol. Its IUPAC name is decyl-(2-methylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: decyl-(2-methylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 158609102
• Molecular Formula: C59H66BF20N
• Molecular Weight: 1179.96 g/mol
• Exact Mass: 1179.50
• IUPAC Name: decyl-(2-methylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCC)c1ccccc1C.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/C35H65N.C24BF20/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-29-33-36(35-31-27-26-30-34(35)3)32-28-24-22-13-11-9-7-5-2;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/h26-27,30-31H,4-25,28-29,32-33H2,1-3H3;/q;-1/p+1
• InChIKey: HWPJYOALOBVPGR-UHFFFAOYSA-O
• XLogP: 16.76
• TPSA: 4.44 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 31
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1179.96
LogP ≤ 5	16.76
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 decyl-(2-methylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of decyl-(2-methylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 158609102) is decyl-(2-methylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for decyl-(2-methylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for decyl-(2-methylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCC)c1ccccc1C.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 decyl-(2-methylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is HWPJYOALOBVPGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H65N.C24BF20/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-29-33-36(35-31-27-26-30-34(35)3)32-28-24-22-13-11-9-7-5-2;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/h26-27,30-31H,4-25,28-29,32-33H2,1-3H3;/q;-1/p+1.

What are the key properties of decyl-(2-methylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

decyl-(2-methylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1179.96 g/mol, XLogP of 16.76, 31 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for decyl-(2-methylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 158609102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).