1-(4-chlorophenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C49H25BClF24NO — CID 139742923

About 1-(4-chlorophenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-(4-chlorophenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139742923) has the molecular formula C49H25BClF24NO and a molecular weight of 1145.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139742923
• Molecular Formula: C49H25BClF24NO
• Molecular Weight: 1145.96 g/mol
• Exact Mass: 1145.13
• IUPAC Name: 1-(4-chlorophenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: 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.O=C(C[n+]1cccc2ccccc21)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H12BF24.C17H13ClNO/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;18-15-9-7-14(8-10-15)17(20)12-19-11-3-5-13-4-1-2-6-16(13)19/h1-12H;1-11H,12H2/q-1;+1
• InChIKey: XSFYKMIBECXOFC-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 20.95 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.96
LogP ≤ 5	14.88
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 1-(4-chlorophenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139742923) is 1-(4-chlorophenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 1-(4-chlorophenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 1-(4-chlorophenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is 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.O=C(C[n+]1cccc2ccccc21)c1ccc(Cl)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is XSFYKMIBECXOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C17H13ClNO/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;18-15-9-7-14(8-10-15)17(20)12-19-11-3-5-13-4-1-2-6-16(13)19/h1-12H;1-11H,12H2/q-1;+1.

What are the key properties of 1-(4-chlorophenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

1-(4-chlorophenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1145.96 g/mol, XLogP of 14.88, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139742923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).