1-(3-benzyl-1,3-benzothiazol-3-ium-5-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C40H14BF20NOS — CID 139744289

About 1-(3-benzyl-1,3-benzothiazol-3-ium-5-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-(3-benzyl-1,3-benzothiazol-3-ium-5-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139744289) has the molecular formula C40H14BF20NOS and a molecular weight of 947.40 g/mol. Its IUPAC name is 1-(3-benzyl-1,3-benzothiazol-3-ium-5-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-(3-benzyl-1,3-benzothiazol-3-ium-5-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139744289
• Molecular Formula: C40H14BF20NOS
• Molecular Weight: 947.40 g/mol
• Exact Mass: 947.06
• IUPAC Name: 1-(3-benzyl-1,3-benzothiazol-3-ium-5-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CC(=O)c1ccc2sc[n+](Cc3ccccc3)c2c1.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.C16H14NOS/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;1-12(18)14-7-8-16-15(9-14)17(11-19-16)10-13-5-3-2-4-6-13/h;2-9,11H,10H2,1H3/q-1;+1
• InChIKey: OUJKRHLHMFBAOK-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 20.95 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.40
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 1-(3-benzyl-1,3-benzothiazol-3-ium-5-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-(3-benzyl-1,3-benzothiazol-3-ium-5-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139744289) is 1-(3-benzyl-1,3-benzothiazol-3-ium-5-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 1-(3-benzyl-1,3-benzothiazol-3-ium-5-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CC(=O)c1ccc2sc[n+](Cc3ccccc3)c2c1.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 1-(3-benzyl-1,3-benzothiazol-3-ium-5-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is OUJKRHLHMFBAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C16H14NOS/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;1-12(18)14-7-8-16-15(9-14)17(11-19-16)10-13-5-3-2-4-6-13/h;2-9,11H,10H2,1H3/q-1;+1.

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

1-(3-benzyl-1,3-benzothiazol-3-ium-5-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 947.40 g/mol, XLogP of 9.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-benzyl-1,3-benzothiazol-3-ium-5-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139744289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).