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

C41H20BF20NO2S — CID 139746014

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

cyclohexyl 3-benzyl-1,3-thiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139746014) has the molecular formula C41H20BF20NO2S and a molecular weight of 981.45 g/mol. Its IUPAC name is cyclohexyl 3-benzyl-1,3-thiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: cyclohexyl 3-benzyl-1,3-thiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139746014
• Molecular Formula: C41H20BF20NO2S
• Molecular Weight: 981.45 g/mol
• Exact Mass: 981.10
• IUPAC Name: cyclohexyl 3-benzyl-1,3-thiazol-3-ium-2-carboxylate;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.O=C(OC1CCCCC1)c1scc[n+]1Cc1ccccc1
• InChI: InChI=1S/C24BF20.C17H20NO2S/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;19-17(20-15-9-5-2-6-10-15)16-18(11-12-21-16)13-14-7-3-1-4-8-14/h;1,3-4,7-8,11-12,15H,2,5-6,9-10,13H2/q-1;+1
• InChIKey: NWORJEHULQWEPV-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 30.18 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.45
LogP ≤ 5	9.42
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 cyclohexyl 3-benzyl-1,3-thiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of cyclohexyl 3-benzyl-1,3-thiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139746014) is cyclohexyl 3-benzyl-1,3-thiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for cyclohexyl 3-benzyl-1,3-thiazol-3-ium-2-carboxylate;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.O=C(OC1CCCCC1)c1scc[n+]1Cc1ccccc1.

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

The InChIKey is NWORJEHULQWEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C17H20NO2S/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;19-17(20-15-9-5-2-6-10-15)16-18(11-12-21-16)13-14-7-3-1-4-8-14/h;1,3-4,7-8,11-12,15H,2,5-6,9-10,13H2/q-1;+1.

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

cyclohexyl 3-benzyl-1,3-thiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 981.45 g/mol, XLogP of 9.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 3-benzyl-1,3-thiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139746014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).