3-benzyl-2-(1,2,2-trifluoroethenyl)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C48H23BF27NS — CID 139744023

About 3-benzyl-2-(1,2,2-trifluoroethenyl)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

3-benzyl-2-(1,2,2-trifluoroethenyl)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139744023) has the molecular formula C48H23BF27NS and a molecular weight of 1169.54 g/mol. Its IUPAC name is 3-benzyl-2-(1,2,2-trifluoroethenyl)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 3-benzyl-2-(1,2,2-trifluoroethenyl)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139744023
• Molecular Formula: C48H23BF27NS
• Molecular Weight: 1169.54 g/mol
• Exact Mass: 1169.12
• IUPAC Name: 3-benzyl-2-(1,2,2-trifluoroethenyl)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: 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.FC(F)=C(F)c1sc2ccccc2[n+]1Cc1ccccc1
• InChI: InChI=1S/C32H12BF24.C16H11F3NS/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;17-14(15(18)19)16-20(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)21-16/h1-12H;1-9H,10H2/q-1;+1
• InChIKey: ZVDAPCLXSSYLHM-UHFFFAOYSA-N
• XLogP: 15.99
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.54
LogP ≤ 5	15.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'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-2-(1,2,2-trifluoroethenyl)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 3-benzyl-2-(1,2,2-trifluoroethenyl)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139744023) is 3-benzyl-2-(1,2,2-trifluoroethenyl)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 3-benzyl-2-(1,2,2-trifluoroethenyl)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 3-benzyl-2-(1,2,2-trifluoroethenyl)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is 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.FC(F)=C(F)c1sc2ccccc2[n+]1Cc1ccccc1.

What is the InChIKey of 3-benzyl-2-(1,2,2-trifluoroethenyl)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is ZVDAPCLXSSYLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C16H11F3NS/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;17-14(15(18)19)16-20(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)21-16/h1-12H;1-9H,10H2/q-1;+1.

What are the key properties of 3-benzyl-2-(1,2,2-trifluoroethenyl)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

3-benzyl-2-(1,2,2-trifluoroethenyl)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1169.54 g/mol, XLogP of 15.99, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-(1,2,2-trifluoroethenyl)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139744023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).