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

C36H11BF20S2 — CID 175965392

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

(2-deuterio-4-phenylsulfanylphenyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 175965392) has the molecular formula C36H11BF20S2 and a molecular weight of 899.40 g/mol. Its IUPAC name is (2-deuterio-4-phenylsulfanylphenyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: (2-deuterio-4-phenylsulfanylphenyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 175965392
• Molecular Formula: C36H11BF20S2
• Molecular Weight: 899.40 g/mol
• Exact Mass: 899.01
• IUPAC Name: (2-deuterio-4-phenylsulfanylphenyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• 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.[2H]c1cc(Sc2ccccc2)ccc1[SH2+]
• InChI: InChI=1S/C24BF20.C12H10S2/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;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h;1-9,13H/q-1;/p+1/i;6D
• InChIKey: LNNFHZPZFZUJPG-VKNUZHCTSA-O
• XLogP: 9.05
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.40
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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

The IUPAC name of (2-deuterio-4-phenylsulfanylphenyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 175965392) is (2-deuterio-4-phenylsulfanylphenyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for (2-deuterio-4-phenylsulfanylphenyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide 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.[2H]c1cc(Sc2ccccc2)ccc1[SH2+].

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

The InChIKey is LNNFHZPZFZUJPG-VKNUZHCTSA-O. The full InChI is InChI=1S/C24BF20.C12H10S2/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;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h;1-9,13H/q-1;/p+1/i;6D.

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

(2-deuterio-4-phenylsulfanylphenyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 899.40 g/mol, XLogP of 9.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2-deuterio-4-phenylsulfanylphenyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 175965392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).