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

C42H26BF20NS — CID 139745961

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

3-benzyl-5-octyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139745961) has the molecular formula C42H26BF20NS and a molecular weight of 967.52 g/mol. Its IUPAC name is 3-benzyl-5-octyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 3-benzyl-5-octyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139745961
• Molecular Formula: C42H26BF20NS
• Molecular Weight: 967.52 g/mol
• Exact Mass: 967.16
• IUPAC Name: 3-benzyl-5-octyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCCCCCCc1c[n+](Cc2ccccc2)cs1.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.C18H26NS/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;1-2-3-4-5-6-10-13-18-15-19(16-20-18)14-17-11-8-7-9-12-17/h;7-9,11-12,15-16H,2-6,10,13-14H2,1H3/q-1;+1
• InChIKey: SIPDHRYGQURFKM-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.52
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-benzyl-5-octyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139745961) is 3-benzyl-5-octyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 3-benzyl-5-octyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCCc1c[n+](Cc2ccccc2)cs1.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-5-octyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is SIPDHRYGQURFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C18H26NS/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;1-2-3-4-5-6-10-13-18-15-19(16-20-18)14-17-11-8-7-9-12-17/h;7-9,11-12,15-16H,2-6,10,13-14H2,1H3/q-1;+1.

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

3-benzyl-5-octyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 967.52 g/mol, XLogP of 10.83, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-octyl-1,3-thiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139745961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).