tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-phenylsulfanylphenyl)sulfanium

C60H27BF20S4 — CID 159347520

About tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-phenylsulfanylphenyl)sulfanium

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-phenylsulfanylphenyl)sulfanium (PubChem CID 159347520) has the molecular formula C60H27BF20S4 and a molecular weight of 1266.92 g/mol. Its IUPAC name is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-phenylsulfanylphenyl)sulfanium.

Molecular Properties

• Compound Name: tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-phenylsulfanylphenyl)sulfanium
• PubChem CID: 159347520
• Molecular Formula: C60H27BF20S4
• Molecular Weight: 1266.92 g/mol
• Exact Mass: 1266.08
• IUPAC Name: tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-phenylsulfanylphenyl)sulfanium
• SMILES: 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.c1ccc(Sc2ccc([S+](c3ccc(Sc4ccccc4)cc3)c3ccc(Sc4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C36H27S4.C24BF20/c1-4-10-28(11-5-1)37-31-16-22-34(23-17-31)40(35-24-18-32(19-25-35)38-29-12-6-2-7-13-29)36-26-20-33(21-27-36)39-30-14-8-3-9-15-30;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/h1-27H;/q+1;-1
• InChIKey: LGXLCDUYTZDWRD-UHFFFAOYSA-N
• XLogP: 17.08
• TPSA: 0.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1266.92
LogP ≤ 5	17.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-phenylsulfanylphenyl)sulfanium?

The IUPAC name of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-phenylsulfanylphenyl)sulfanium (CID 159347520) is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-phenylsulfanylphenyl)sulfanium.

What is the SMILES notation for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-phenylsulfanylphenyl)sulfanium?

The canonical SMILES for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-phenylsulfanylphenyl)sulfanium is 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.c1ccc(Sc2ccc([S+](c3ccc(Sc4ccccc4)cc3)c3ccc(Sc4ccccc4)cc3)cc2)cc1.

What is the InChIKey of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-phenylsulfanylphenyl)sulfanium?

The InChIKey is LGXLCDUYTZDWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27S4.C24BF20/c1-4-10-28(11-5-1)37-31-16-22-34(23-17-31)40(35-24-18-32(19-25-35)38-29-12-6-2-7-13-29)36-26-20-33(21-27-36)39-30-14-8-3-9-15-30;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/h1-27H;/q+1;-1.

What are the key properties of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-phenylsulfanylphenyl)sulfanium?

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-phenylsulfanylphenyl)sulfanium has a molecular weight of 1266.92 g/mol, XLogP of 17.08, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-phenylsulfanylphenyl)sulfanium is sourced from PubChem (CID 159347520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).