3-benzyl-7-decyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C56H44BF24NS — CID 139744294

About 3-benzyl-7-decyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

3-benzyl-7-decyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139744294) has the molecular formula C56H44BF24NS and a molecular weight of 1229.81 g/mol. Its IUPAC name is 3-benzyl-7-decyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 3-benzyl-7-decyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139744294
• Molecular Formula: C56H44BF24NS
• Molecular Weight: 1229.81 g/mol
• Exact Mass: 1229.29
• IUPAC Name: 3-benzyl-7-decyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: CCCCCCCCCCc1cccc2c1sc[n+]2Cc1ccccc1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H12BF24.C24H32NS/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-3-4-5-6-7-8-12-16-22-17-13-18-23-24(22)26-20-25(23)19-21-14-10-9-11-15-21/h1-12H;9-11,13-15,17-18,20H,2-8,12,16,19H2,1H3/q-1;+1
• InChIKey: RAICLTYUMBXTOW-UHFFFAOYSA-N
• XLogP: 18.13
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1229.81
LogP ≤ 5	18.13
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-decyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 3-benzyl-7-decyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139744294) is 3-benzyl-7-decyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 3-benzyl-7-decyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 3-benzyl-7-decyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCCCCc1cccc2c1sc[n+]2Cc1ccccc1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 3-benzyl-7-decyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is RAICLTYUMBXTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C24H32NS/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-3-4-5-6-7-8-12-16-22-17-13-18-23-24(22)26-20-25(23)19-21-14-10-9-11-15-21/h1-12H;9-11,13-15,17-18,20H,2-8,12,16,19H2,1H3/q-1;+1.

What are the key properties of 3-benzyl-7-decyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

3-benzyl-7-decyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1229.81 g/mol, XLogP of 18.13, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-7-decyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139744294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).