di(docosyl)-methylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C69H94BF20N — CID 23295666

About di(docosyl)-methylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

di(docosyl)-methylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 23295666) has the molecular formula C69H94BF20N and a molecular weight of 1328.29 g/mol. Its IUPAC name is di(docosyl)-methylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: di(docosyl)-methylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 23295666
• Molecular Formula: C69H94BF20N
• Molecular Weight: 1328.29 g/mol
• Exact Mass: 1327.72
• IUPAC Name: di(docosyl)-methylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCCCCCCCCCCCCCCCCCCCC[NH+](C)CCCCCCCCCCCCCCCCCCCCCC.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/C45H93N.C24BF20/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46(3)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;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/h4-45H2,1-3H3;/q;-1/p+1
• InChIKey: NMFZOLZKMQBTDW-UHFFFAOYSA-O
• XLogP: 20.99
• TPSA: 4.44 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 46
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1328.29
LogP ≤ 5	20.99
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 di(docosyl)-methylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of di(docosyl)-methylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 23295666) is di(docosyl)-methylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for di(docosyl)-methylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for di(docosyl)-methylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCCCCCCCCCCCCCCCC[NH+](C)CCCCCCCCCCCCCCCCCCCCCC.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 di(docosyl)-methylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is NMFZOLZKMQBTDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H93N.C24BF20/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46(3)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;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/h4-45H2,1-3H3;/q;-1/p+1.

What are the key properties of di(docosyl)-methylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

di(docosyl)-methylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1328.29 g/mol, XLogP of 20.99, 46 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for di(docosyl)-methylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 23295666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).