bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide

C54H39BCl4F16O6S — CID 139829813

About bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide

bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide (PubChem CID 139829813) has the molecular formula C54H39BCl4F16O6S and a molecular weight of 1272.56 g/mol. Its IUPAC name is bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide.

Molecular Properties

• Compound Name: bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide
• PubChem CID: 139829813
• Molecular Formula: C54H39BCl4F16O6S
• Molecular Weight: 1272.56 g/mol
• Exact Mass: 1270.11
• IUPAC Name: bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide
• SMILES: CCOCCOCCOc1ccccc1[S+](c1ccccc1)c1ccccc1OCCOCCOCC.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2Cl)(c2c(F)c(F)c(F)c(F)c2Cl)c2c(F)c(F)c(F)c(F)c2Cl)c(Cl)c1F
• InChI: InChI=1S/C30H39O6S.C24BCl4F16/c1-3-31-18-20-33-22-24-35-27-14-8-10-16-29(27)37(26-12-6-5-7-13-26)30-17-11-9-15-28(30)36-25-23-34-21-19-32-4-2;26-5-1(9(30)17(38)21(42)13(5)34)25(2-6(27)14(35)22(43)18(39)10(2)31,3-7(28)15(36)23(44)19(40)11(3)32)4-8(29)16(37)24(45)20(41)12(4)33/h5-17H,3-4,18-25H2,1-2H3;/q+1;-1
• InChIKey: MRFVODPORDQUQV-UHFFFAOYSA-N
• XLogP: 13.55
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1272.56
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide?

The IUPAC name of bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide (CID 139829813) is bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide.

What is the SMILES notation for bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide?

The canonical SMILES for bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide is CCOCCOCCOc1ccccc1[S+](c1ccccc1)c1ccccc1OCCOCCOCC.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2Cl)(c2c(F)c(F)c(F)c(F)c2Cl)c2c(F)c(F)c(F)c(F)c2Cl)c(Cl)c1F.

What is the InChIKey of bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide?

The InChIKey is MRFVODPORDQUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39O6S.C24BCl4F16/c1-3-31-18-20-33-22-24-35-27-14-8-10-16-29(27)37(26-12-6-5-7-13-26)30-17-11-9-15-28(30)36-25-23-34-21-19-32-4-2;26-5-1(9(30)17(38)21(42)13(5)34)25(2-6(27)14(35)22(43)18(39)10(2)31,3-7(28)15(36)23(44)19(40)11(3)32)4-8(29)16(37)24(45)20(41)12(4)33/h5-17H,3-4,18-25H2,1-2H3;/q+1;-1.

What are the key properties of bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide?

bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide has a molecular weight of 1272.56 g/mol, XLogP of 13.55, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide is sourced from PubChem (CID 139829813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).