3-benzyl-4,7-dibromo-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C46H22BBr2F24NS — CID 139744031

About 3-benzyl-4,7-dibromo-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

3-benzyl-4,7-dibromo-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139744031) has the molecular formula C46H22BBr2F24NS and a molecular weight of 1247.33 g/mol. Its IUPAC name is 3-benzyl-4,7-dibromo-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 3-benzyl-4,7-dibromo-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139744031
• Molecular Formula: C46H22BBr2F24NS
• Molecular Weight: 1247.33 g/mol
• Exact Mass: 1244.95
• IUPAC Name: 3-benzyl-4,7-dibromo-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: Brc1ccc(Br)c2c1sc[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.C14H10Br2NS/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;15-11-6-7-12(16)14-13(11)17(9-18-14)8-10-4-2-1-3-5-10/h1-12H;1-7,9H,8H2/q-1;+1
• InChIKey: PZAIEZHKXFARCO-UHFFFAOYSA-N
• XLogP: 15.98
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1247.33
LogP ≤ 5	15.98
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-4,7-dibromo-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 3-benzyl-4,7-dibromo-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139744031) is 3-benzyl-4,7-dibromo-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 3-benzyl-4,7-dibromo-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 3-benzyl-4,7-dibromo-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Brc1ccc(Br)c2c1sc[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-4,7-dibromo-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is PZAIEZHKXFARCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C14H10Br2NS/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;15-11-6-7-12(16)14-13(11)17(9-18-14)8-10-4-2-1-3-5-10/h1-12H;1-7,9H,8H2/q-1;+1.

What are the key properties of 3-benzyl-4,7-dibromo-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

3-benzyl-4,7-dibromo-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1247.33 g/mol, XLogP of 15.98, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-4,7-dibromo-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139744031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).