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

C38H12BF20NOS — CID 139744216

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

3-benzyl-1,3-benzothiazol-3-ium-5-ol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139744216) has the molecular formula C38H12BF20NOS and a molecular weight of 921.36 g/mol. Its IUPAC name is 3-benzyl-1,3-benzothiazol-3-ium-5-ol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 3-benzyl-1,3-benzothiazol-3-ium-5-ol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139744216
• Molecular Formula: C38H12BF20NOS
• Molecular Weight: 921.36 g/mol
• Exact Mass: 921.04
• IUPAC Name: 3-benzyl-1,3-benzothiazol-3-ium-5-ol;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.Oc1ccc2sc[n+](Cc3ccccc3)c2c1
• InChI: InChI=1S/C24BF20.C14H11NOS/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;16-12-6-7-14-13(8-12)15(10-17-14)9-11-4-2-1-3-5-11/h;1-8,10H,9H2/q-1;/p+1
• InChIKey: DKRSUSMIPPHYIO-UHFFFAOYSA-O
• XLogP: 8.79
• TPSA: 24.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.36
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
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 3-benzyl-1,3-benzothiazol-3-ium-5-ol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 3-benzyl-1,3-benzothiazol-3-ium-5-ol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139744216) is 3-benzyl-1,3-benzothiazol-3-ium-5-ol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 3-benzyl-1,3-benzothiazol-3-ium-5-ol;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.Oc1ccc2sc[n+](Cc3ccccc3)c2c1.

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

The InChIKey is DKRSUSMIPPHYIO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C14H11NOS/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;16-12-6-7-14-13(8-12)15(10-17-14)9-11-4-2-1-3-5-11/h;1-8,10H,9H2/q-1;/p+1.

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

3-benzyl-1,3-benzothiazol-3-ium-5-ol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 921.36 g/mol, XLogP of 8.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1,3-benzothiazol-3-ium-5-ol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139744216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).