ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C69H86BF20N — CID 158002477

About ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 158002477) has the molecular formula C69H86BF20N and a molecular weight of 1320.23 g/mol. Its IUPAC name is ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 158002477
• Molecular Formula: C69H86BF20N
• Molecular Weight: 1320.23 g/mol
• Exact Mass: 1319.65
• IUPAC Name: ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCCCCCCCCCCCCCCCCCc1ccc([NH+](CC)CCCCCCCCCCCCCCCCCC)cc1.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/C45H85N.C24BF20/c1-4-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-44-39-41-45(42-40-44)46(6-3)43-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-5-2;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/h39-42H,4-38,43H2,1-3H3;/q;-1/p+1
• InChIKey: FDWZKPCYGBBZOQ-UHFFFAOYSA-O
• XLogP: 20.52
• TPSA: 4.44 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 41
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1320.23
LogP ≤ 5	20.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 158002477) is ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCCCCCCCCCCCCCc1ccc([NH+](CC)CCCCCCCCCCCCCCCCCC)cc1.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 ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is FDWZKPCYGBBZOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H85N.C24BF20/c1-4-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-44-39-41-45(42-40-44)46(6-3)43-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-5-2;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/h39-42H,4-38,43H2,1-3H3;/q;-1/p+1.

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

ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1320.23 g/mol, XLogP of 20.52, 41 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 158002477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).