[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide

C42H22BCl8F12IO3 — CID 139829997

About [2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide

[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide (PubChem CID 139829997) has the molecular formula C42H22BCl8F12IO3 and a molecular weight of 1223.95 g/mol. Its IUPAC name is [2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide.

Molecular Properties

• Compound Name: [2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide
• PubChem CID: 139829997
• Molecular Formula: C42H22BCl8F12IO3
• Molecular Weight: 1223.95 g/mol
• Exact Mass: 1219.80
• IUPAC Name: [2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide
• SMILES: CCOCCOCCOc1ccccc1[I+]c1ccccc1.Fc1c(F)c(Cl)c(Cl)c([B-](c2c(F)c(F)c(F)c(Cl)c2Cl)(c2c(F)c(F)c(F)c(Cl)c2Cl)c2c(F)c(F)c(F)c(Cl)c2Cl)c1F
• InChI: InChI=1S/C24BCl8F12.C18H22IO3/c26-5-1(13(34)21(42)17(38)9(5)30)25(2-6(27)10(31)18(39)22(43)14(2)35,3-7(28)11(32)19(40)23(44)15(3)36)4-8(29)12(33)20(41)24(45)16(4)37;1-2-20-12-13-21-14-15-22-18-11-7-6-10-17(18)19-16-8-4-3-5-9-16/h;3-11H,2,12-15H2,1H3/q-1;+1
• InChIKey: YQMGWICSKGOABH-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1223.95
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide?

The IUPAC name of [2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide (CID 139829997) is [2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide.

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

The canonical SMILES for [2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide is CCOCCOCCOc1ccccc1[I+]c1ccccc1.Fc1c(F)c(Cl)c(Cl)c([B-](c2c(F)c(F)c(F)c(Cl)c2Cl)(c2c(F)c(F)c(F)c(Cl)c2Cl)c2c(F)c(F)c(F)c(Cl)c2Cl)c1F.

What is the InChIKey of [2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide?

The InChIKey is YQMGWICSKGOABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BCl8F12.C18H22IO3/c26-5-1(13(34)21(42)17(38)9(5)30)25(2-6(27)10(31)18(39)22(43)14(2)35,3-7(28)11(32)19(40)23(44)15(3)36)4-8(29)12(33)20(41)24(45)16(4)37;1-2-20-12-13-21-14-15-22-18-11-7-6-10-17(18)19-16-8-4-3-5-9-16/h;3-11H,2,12-15H2,1H3/q-1;+1.

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

[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide has a molecular weight of 1223.95 g/mol, XLogP of 10.21, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide is sourced from PubChem (CID 139829997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).