3-benzyl-2-ethenyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C36H12BF20NS — CID 139746078

About 3-benzyl-2-ethenyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

3-benzyl-2-ethenyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139746078) has the molecular formula C36H12BF20NS and a molecular weight of 881.34 g/mol. Its IUPAC name is 3-benzyl-2-ethenyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 3-benzyl-2-ethenyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139746078
• Molecular Formula: C36H12BF20NS
• Molecular Weight: 881.34 g/mol
• Exact Mass: 881.05
• IUPAC Name: 3-benzyl-2-ethenyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: C=Cc1scc[n+]1Cc1ccccc1.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
• InChI: InChI=1S/C24BF20.C12H12NS/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;1-2-12-13(8-9-14-12)10-11-6-4-3-5-7-11/h;2-9H,1,10H2/q-1;+1
• InChIKey: DWQDEXZSZOJSTI-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.34
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-ethenyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 3-benzyl-2-ethenyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139746078) is 3-benzyl-2-ethenyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 3-benzyl-2-ethenyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 3-benzyl-2-ethenyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is C=Cc1scc[n+]1Cc1ccccc1.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.

What is the InChIKey of 3-benzyl-2-ethenyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is DWQDEXZSZOJSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C12H12NS/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;1-2-12-13(8-9-14-12)10-11-6-4-3-5-7-11/h;2-9H,1,10H2/q-1;+1.

What are the key properties of 3-benzyl-2-ethenyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

3-benzyl-2-ethenyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 881.34 g/mol, XLogP of 8.57, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-ethenyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139746078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).