8,8-dioctylhexadecyl(dioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C72H100BF20N — CID 175892491

About 8,8-dioctylhexadecyl(dioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

8,8-dioctylhexadecyl(dioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 175892491) has the molecular formula C72H100BF20N and a molecular weight of 1370.37 g/mol. Its IUPAC name is 8,8-dioctylhexadecyl(dioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 8,8-dioctylhexadecyl(dioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 175892491
• Molecular Formula: C72H100BF20N
• Molecular Weight: 1370.37 g/mol
• Exact Mass: 1369.76
• IUPAC Name: 8,8-dioctylhexadecyl(dioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCCCCCC[NH+](CCCCCCCC)CCCCCCCC(CCCCCCCC)(CCCCCCCC)CCCCCCCC.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/C48H99N.C24BF20/c1-6-11-16-21-27-34-41-48(42-35-28-22-17-12-7-2,43-36-29-23-18-13-8-3)44-37-30-26-33-40-47-49(45-38-31-24-19-14-9-4)46-39-32-25-20-15-10-5;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/h6-47H2,1-5H3;/q;-1/p+1
• InChIKey: QWEHXTFTWORLOL-UHFFFAOYSA-O
• XLogP: 22.02
• TPSA: 4.44 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 47
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1370.37
LogP ≤ 5	22.02
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 8,8-dioctylhexadecyl(dioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 8,8-dioctylhexadecyl(dioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 175892491) is 8,8-dioctylhexadecyl(dioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 8,8-dioctylhexadecyl(dioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 8,8-dioctylhexadecyl(dioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCC[NH+](CCCCCCCC)CCCCCCCC(CCCCCCCC)(CCCCCCCC)CCCCCCCC.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 8,8-dioctylhexadecyl(dioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is QWEHXTFTWORLOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H99N.C24BF20/c1-6-11-16-21-27-34-41-48(42-35-28-22-17-12-7-2,43-36-29-23-18-13-8-3)44-37-30-26-33-40-47-49(45-38-31-24-19-14-9-4)46-39-32-25-20-15-10-5;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/h6-47H2,1-5H3;/q;-1/p+1.

What are the key properties of 8,8-dioctylhexadecyl(dioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

8,8-dioctylhexadecyl(dioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1370.37 g/mol, XLogP of 22.02, 47 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8-dioctylhexadecyl(dioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 175892491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).