1-benzyl-2,3,5,6-tetramethylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C52H34BF24N — CID 139742873

About 1-benzyl-2,3,5,6-tetramethylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-benzyl-2,3,5,6-tetramethylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139742873) has the molecular formula C52H34BF24N and a molecular weight of 1139.61 g/mol. Its IUPAC name is 1-benzyl-2,3,5,6-tetramethylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 1-benzyl-2,3,5,6-tetramethylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139742873
• Molecular Formula: C52H34BF24N
• Molecular Weight: 1139.61 g/mol
• Exact Mass: 1139.24
• IUPAC Name: 1-benzyl-2,3,5,6-tetramethylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: Cc1ccc2c(cc(C)c(C)[n+]2Cc2ccccc2)c1C.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.C20H22N/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;1-14-10-11-20-19(16(14)3)12-15(2)17(4)21(20)13-18-8-6-5-7-9-18/h1-12H;5-12H,13H2,1-4H3/q-1;+1
• InChIKey: HNZQIADUIMSKHV-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 3.88 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1139.61
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 1-benzyl-2,3,5,6-tetramethylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 1-benzyl-2,3,5,6-tetramethylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139742873) is 1-benzyl-2,3,5,6-tetramethylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 1-benzyl-2,3,5,6-tetramethylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 1-benzyl-2,3,5,6-tetramethylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Cc1ccc2c(cc(C)c(C)[n+]2Cc2ccccc2)c1C.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 1-benzyl-2,3,5,6-tetramethylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is HNZQIADUIMSKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C20H22N/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;1-14-10-11-20-19(16(14)3)12-15(2)17(4)21(20)13-18-8-6-5-7-9-18/h1-12H;5-12H,13H2,1-4H3/q-1;+1.

What are the key properties of 1-benzyl-2,3,5,6-tetramethylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

1-benzyl-2,3,5,6-tetramethylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1139.61 g/mol, XLogP of 15.62, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2,3,5,6-tetramethylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139742873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).