2-benzyl-1-(4-bromophenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C54H29BBrF24NO — CID 139739539

About 2-benzyl-1-(4-bromophenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-benzyl-1-(4-bromophenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139739539) has the molecular formula C54H29BBrF24NO and a molecular weight of 1254.50 g/mol. Its IUPAC name is 2-benzyl-1-(4-bromophenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 2-benzyl-1-(4-bromophenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139739539
• Molecular Formula: C54H29BBrF24NO
• Molecular Weight: 1254.50 g/mol
• Exact Mass: 1253.11
• IUPAC Name: 2-benzyl-1-(4-bromophenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: Brc1ccc(Oc2c3ccccc3cc[n+]2Cc2ccccc2)cc1.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.C22H17BrNO/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;23-19-10-12-20(13-11-19)25-22-21-9-5-4-8-18(21)14-15-24(22)16-17-6-2-1-3-7-17/h1-12H;1-15H,16H2/q-1;+1
• InChIKey: TZHKBLGLHDOXAU-UHFFFAOYSA-N
• XLogP: 16.94
• 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	1254.50
LogP ≤ 5	16.94
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 2-benzyl-1-(4-bromophenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 2-benzyl-1-(4-bromophenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139739539) is 2-benzyl-1-(4-bromophenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for 2-benzyl-1-(4-bromophenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Brc1ccc(Oc2c3ccccc3cc[n+]2Cc2ccccc2)cc1.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-benzyl-1-(4-bromophenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is TZHKBLGLHDOXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C22H17BrNO/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;23-19-10-12-20(13-11-19)25-22-21-9-5-4-8-18(21)14-15-24(22)16-17-6-2-1-3-7-17/h1-12H;1-15H,16H2/q-1;+1.

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

2-benzyl-1-(4-bromophenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1254.50 g/mol, XLogP of 16.94, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1-(4-bromophenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139739539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).