2-(2-decylquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C59H46BF24NO — CID 139742607

About 2-(2-decylquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-(2-decylquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139742607) has the molecular formula C59H46BF24NO and a molecular weight of 1251.79 g/mol. Its IUPAC name is 2-(2-decylquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 2-(2-decylquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139742607
• Molecular Formula: C59H46BF24NO
• Molecular Weight: 1251.79 g/mol
• Exact Mass: 1251.33
• IUPAC Name: 2-(2-decylquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: CCCCCCCCCCc1ccc2ccccc2[n+]1CC(=O)c1ccccc1.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.C27H34NO/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;1-2-3-4-5-6-7-8-12-18-25-21-20-23-15-13-14-19-26(23)28(25)22-27(29)24-16-10-9-11-17-24/h1-12H;9-11,13-17,19-21H,2-8,12,18,22H2,1H3/q-1;+1
• InChIKey: AXZBEXSPKPDHMP-UHFFFAOYSA-N
• XLogP: 17.91
• TPSA: 20.95 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1251.79
LogP ≤ 5	17.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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 2-(2-decylquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 2-(2-decylquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139742607) is 2-(2-decylquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for 2-(2-decylquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCCCCc1ccc2ccccc2[n+]1CC(=O)c1ccccc1.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 2-(2-decylquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is AXZBEXSPKPDHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C27H34NO/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;1-2-3-4-5-6-7-8-12-18-25-21-20-23-15-13-14-19-26(23)28(25)22-27(29)24-16-10-9-11-17-24/h1-12H;9-11,13-17,19-21H,2-8,12,18,22H2,1H3/q-1;+1.

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

2-(2-decylquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1251.79 g/mol, XLogP of 17.91, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-decylquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139742607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).