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

C54H29BClF24NO — CID 139742929

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

1-benzyl-2-(3-chlorophenoxy)quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139742929) has the molecular formula C54H29BClF24NO and a molecular weight of 1210.05 g/mol. Its IUPAC name is 1-benzyl-2-(3-chlorophenoxy)quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 1-benzyl-2-(3-chlorophenoxy)quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139742929
• Molecular Formula: C54H29BClF24NO
• Molecular Weight: 1210.05 g/mol
• Exact Mass: 1209.16
• IUPAC Name: 1-benzyl-2-(3-chlorophenoxy)quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: Clc1cccc(Oc2ccc3ccccc3[n+]2Cc2ccccc2)c1.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.C22H17ClNO/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;23-19-10-6-11-20(15-19)25-22-14-13-18-9-4-5-12-21(18)24(22)16-17-7-2-1-3-8-17/h1-12H;1-15H,16H2/q-1;+1
• InChIKey: BVEWWQNWIDRNNE-UHFFFAOYSA-N
• XLogP: 16.84
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1210.05
LogP ≤ 5	16.84
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-benzyl-2-(3-chlorophenoxy)quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 1-benzyl-2-(3-chlorophenoxy)quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139742929) is 1-benzyl-2-(3-chlorophenoxy)quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for 1-benzyl-2-(3-chlorophenoxy)quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Clc1cccc(Oc2ccc3ccccc3[n+]2Cc2ccccc2)c1.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-chlorophenoxy)quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is BVEWWQNWIDRNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C22H17ClNO/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;23-19-10-6-11-20(15-19)25-22-14-13-18-9-4-5-12-21(18)24(22)16-17-7-2-1-3-8-17/h1-12H;1-15H,16H2/q-1;+1.

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

1-benzyl-2-(3-chlorophenoxy)quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1210.05 g/mol, XLogP of 16.84, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-(3-chlorophenoxy)quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139742929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).