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

C43H20BF20NO2S — CID 139744312

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

tert-butyl 3-benzyl-1,3-benzothiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139744312) has the molecular formula C43H20BF20NO2S and a molecular weight of 1005.48 g/mol. Its IUPAC name is tert-butyl 3-benzyl-1,3-benzothiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: tert-butyl 3-benzyl-1,3-benzothiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139744312
• Molecular Formula: C43H20BF20NO2S
• Molecular Weight: 1005.48 g/mol
• Exact Mass: 1005.10
• IUPAC Name: tert-butyl 3-benzyl-1,3-benzothiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CC(C)(C)OC(=O)c1sc2ccccc2[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.C19H20NO2S/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;1-19(2,3)22-18(21)17-20(13-14-9-5-4-6-10-14)15-11-7-8-12-16(15)23-17/h;4-12H,13H2,1-3H3/q-1;+1
• InChIKey: ODNYDMQAMPYFNW-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 30.18 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.48
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 tert-butyl 3-benzyl-1,3-benzothiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of tert-butyl 3-benzyl-1,3-benzothiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139744312) is tert-butyl 3-benzyl-1,3-benzothiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for tert-butyl 3-benzyl-1,3-benzothiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CC(C)(C)OC(=O)c1sc2ccccc2[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 tert-butyl 3-benzyl-1,3-benzothiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is ODNYDMQAMPYFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C19H20NO2S/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;1-19(2,3)22-18(21)17-20(13-14-9-5-4-6-10-14)15-11-7-8-12-16(15)23-17/h;4-12H,13H2,1-3H3/q-1;+1.

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

tert-butyl 3-benzyl-1,3-benzothiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1005.48 g/mol, XLogP of 10.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-benzyl-1,3-benzothiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139744312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).