[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-phenyliodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C43H24BF20IO4 — CID 139829954

About [4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-phenyliodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-phenyliodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139829954) has the molecular formula C43H24BF20IO4 and a molecular weight of 1122.34 g/mol. Its IUPAC name is [4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-phenyliodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: [4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-phenyliodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139829954
• Molecular Formula: C43H24BF20IO4
• Molecular Weight: 1122.34 g/mol
• Exact Mass: 1122.05
• IUPAC Name: [4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-phenyliodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: COCCOCCOCCOc1ccc([I+]c2ccccc2)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/C24BF20.C19H24IO4/c26-5-1(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;1-21-11-12-22-13-14-23-15-16-24-19-9-7-18(8-10-19)20-17-5-3-2-4-6-17/h;2-10H,11-16H2,1H3/q-1;+1
• InChIKey: JQXVZGISWMXHQI-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.34
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-phenyliodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of [4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-phenyliodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139829954) is [4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-phenyliodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for [4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-phenyliodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for [4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-phenyliodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is COCCOCCOCCOc1ccc([I+]c2ccccc2)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 [4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-phenyliodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is JQXVZGISWMXHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C19H24IO4/c26-5-1(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;1-21-11-12-22-13-14-23-15-16-24-19-9-7-18(8-10-19)20-17-5-3-2-4-6-17/h;2-10H,11-16H2,1H3/q-1;+1.

What are the key properties of [4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-phenyliodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-phenyliodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1122.34 g/mol, XLogP of 5.72, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-phenyliodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139829954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).