tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-phenoxyethoxy)phenyl]sulfanium

C70H39BF28O6S — CID 139829798

About tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-phenoxyethoxy)phenyl]sulfanium

tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-phenoxyethoxy)phenyl]sulfanium (PubChem CID 139829798) has the molecular formula C70H39BF28O6S and a molecular weight of 1550.90 g/mol. Its IUPAC name is tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-phenoxyethoxy)phenyl]sulfanium.

Molecular Properties

• Compound Name: tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-phenoxyethoxy)phenyl]sulfanium
• PubChem CID: 139829798
• Molecular Formula: C70H39BF28O6S
• Molecular Weight: 1550.90 g/mol
• Exact Mass: 1550.21
• IUPAC Name: tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-phenoxyethoxy)phenyl]sulfanium
• SMILES: Fc1c(F)c(F)c(C(F)(F)F)c([B-](c2c(F)c(F)c(F)c(F)c2C(F)(F)F)(c2c(F)c(F)c(F)c(F)c2C(F)(F)F)c2c(F)c(F)c(F)c(F)c2C(F)(F)F)c1F.c1ccc(OCCOc2ccccc2[S+](c2ccccc2OCCOc2ccccc2)c2ccccc2OCCOc2ccccc2)cc1
• InChI: InChI=1S/C42H39O6S.C28BF28/c1-4-16-34(17-5-1)43-28-31-46-37-22-10-13-25-40(37)49(41-26-14-11-23-38(41)47-32-29-44-35-18-6-2-7-19-35)42-27-15-12-24-39(42)48-33-30-45-36-20-8-3-9-21-36;30-9-1(25(46,47)48)5(13(34)21(42)17(9)38)29(6-2(26(49,50)51)10(31)18(39)22(43)14(6)35,7-3(27(52,53)54)11(32)19(40)23(44)15(7)36)8-4(28(55,56)57)12(33)20(41)24(45)16(8)37/h1-27H,28-33H2;/q+1;-1
• InChIKey: HEYJTKZZVXXJOP-UHFFFAOYSA-N
• XLogP: 18.52
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1550.90
LogP ≤ 5	18.52
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 tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-phenoxyethoxy)phenyl]sulfanium?

The IUPAC name of tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-phenoxyethoxy)phenyl]sulfanium (CID 139829798) is tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-phenoxyethoxy)phenyl]sulfanium.

What is the SMILES notation for tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-phenoxyethoxy)phenyl]sulfanium?

The canonical SMILES for tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-phenoxyethoxy)phenyl]sulfanium is Fc1c(F)c(F)c(C(F)(F)F)c([B-](c2c(F)c(F)c(F)c(F)c2C(F)(F)F)(c2c(F)c(F)c(F)c(F)c2C(F)(F)F)c2c(F)c(F)c(F)c(F)c2C(F)(F)F)c1F.c1ccc(OCCOc2ccccc2[S+](c2ccccc2OCCOc2ccccc2)c2ccccc2OCCOc2ccccc2)cc1.

What is the InChIKey of tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-phenoxyethoxy)phenyl]sulfanium?

The InChIKey is HEYJTKZZVXXJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39O6S.C28BF28/c1-4-16-34(17-5-1)43-28-31-46-37-22-10-13-25-40(37)49(41-26-14-11-23-38(41)47-32-29-44-35-18-6-2-7-19-35)42-27-15-12-24-39(42)48-33-30-45-36-20-8-3-9-21-36;30-9-1(25(46,47)48)5(13(34)21(42)17(9)38)29(6-2(26(49,50)51)10(31)18(39)22(43)14(6)35,7-3(27(52,53)54)11(32)19(40)23(44)15(7)36)8-4(28(55,56)57)12(33)20(41)24(45)16(8)37/h1-27H,28-33H2;/q+1;-1.

What are the key properties of tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-phenoxyethoxy)phenyl]sulfanium?

tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-phenoxyethoxy)phenyl]sulfanium has a molecular weight of 1550.90 g/mol, XLogP of 18.52, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-phenoxyethoxy)phenyl]sulfanium is sourced from PubChem (CID 139829798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).