tert-butyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C54H34BF24NO3 — CID 139742690

About tert-butyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

tert-butyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139742690) has the molecular formula C54H34BF24NO3 and a molecular weight of 1211.63 g/mol. Its IUPAC name is tert-butyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: tert-butyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139742690
• Molecular Formula: C54H34BF24NO3
• Molecular Weight: 1211.63 g/mol
• Exact Mass: 1211.22
• IUPAC Name: tert-butyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: CC(C)(C)OC(=O)c1ccc2ccccc2[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.C22H22NO3/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;1-22(2,3)26-21(25)19-14-13-16-9-7-8-12-18(16)23(19)15-20(24)17-10-5-4-6-11-17/h1-12H;4-14H,15H2,1-3H3/q-1;+1
• InChIKey: BOTKPVUHCSQAGJ-UHFFFAOYSA-N
• XLogP: 15.18
• TPSA: 47.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1211.63
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', '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 tert-butyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of tert-butyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139742690) is tert-butyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for tert-butyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for tert-butyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CC(C)(C)OC(=O)c1ccc2ccccc2[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 tert-butyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is BOTKPVUHCSQAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C22H22NO3/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;1-22(2,3)26-21(25)19-14-13-16-9-7-8-12-18(16)23(19)15-20(24)17-10-5-4-6-11-17/h1-12H;4-14H,15H2,1-3H3/q-1;+1.

What are the key properties of tert-butyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

tert-butyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1211.63 g/mol, XLogP of 15.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139742690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).