1-(2-benzylisoquinolin-2-ium-1-yl)-2-methylpropan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C52H32BF24NO — CID 139739876

About 1-(2-benzylisoquinolin-2-ium-1-yl)-2-methylpropan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-(2-benzylisoquinolin-2-ium-1-yl)-2-methylpropan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139739876) has the molecular formula C52H32BF24NO and a molecular weight of 1153.60 g/mol. Its IUPAC name is 1-(2-benzylisoquinolin-2-ium-1-yl)-2-methylpropan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 1-(2-benzylisoquinolin-2-ium-1-yl)-2-methylpropan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139739876
• Molecular Formula: C52H32BF24NO
• Molecular Weight: 1153.60 g/mol
• Exact Mass: 1153.22
• IUPAC Name: 1-(2-benzylisoquinolin-2-ium-1-yl)-2-methylpropan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: CC(C)C(=O)c1c2ccccc2cc[n+]1Cc1ccccc1.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.C20H20NO/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;1-15(2)20(22)19-18-11-7-6-10-17(18)12-13-21(19)14-16-8-4-3-5-9-16/h1-12H;3-13,15H,14H2,1-2H3/q-1;+1
• InChIKey: LWOQKHMQFLGOMQ-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 20.95 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1153.60
LogP ≤ 5	15.23
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 1-(2-benzylisoquinolin-2-ium-1-yl)-2-methylpropan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 1-(2-benzylisoquinolin-2-ium-1-yl)-2-methylpropan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139739876) is 1-(2-benzylisoquinolin-2-ium-1-yl)-2-methylpropan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 1-(2-benzylisoquinolin-2-ium-1-yl)-2-methylpropan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 1-(2-benzylisoquinolin-2-ium-1-yl)-2-methylpropan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CC(C)C(=O)c1c2ccccc2cc[n+]1Cc1ccccc1.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-(2-benzylisoquinolin-2-ium-1-yl)-2-methylpropan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is LWOQKHMQFLGOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C20H20NO/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;1-15(2)20(22)19-18-11-7-6-10-17(18)12-13-21(19)14-16-8-4-3-5-9-16/h1-12H;3-13,15H,14H2,1-2H3/q-1;+1.

What are the key properties of 1-(2-benzylisoquinolin-2-ium-1-yl)-2-methylpropan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

1-(2-benzylisoquinolin-2-ium-1-yl)-2-methylpropan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1153.60 g/mol, XLogP of 15.23, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-benzylisoquinolin-2-ium-1-yl)-2-methylpropan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139739876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).