1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C55H31BF24N4 — CID 139740284

About 1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139740284) has the molecular formula C55H31BF24N4 and a molecular weight of 1214.64 g/mol. Its IUPAC name is 1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139740284
• Molecular Formula: C55H31BF24N4
• Molecular Weight: 1214.64 g/mol
• Exact Mass: 1214.23
• IUPAC Name: 1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium;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.[N-]=[N+]=Nc1cccc(Cc2c3ccccc3cc[n+]2Cc2ccccc2)c1
• InChI: InChI=1S/C32H12BF24.C23H19N4/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;24-26-25-21-11-6-9-19(15-21)16-23-22-12-5-4-10-20(22)13-14-27(23)17-18-7-2-1-3-8-18/h1-12H;1-15H,16-17H2/q-1;+1
• InChIKey: PXAHICMYFLLVJL-UHFFFAOYSA-N
• XLogP: 16.92
• TPSA: 52.64 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1214.64
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139740284) is 1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for 1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium;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.[N-]=[N+]=Nc1cccc(Cc2c3ccccc3cc[n+]2Cc2ccccc2)c1.

What is the InChIKey of 1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is PXAHICMYFLLVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C23H19N4/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;24-26-25-21-11-6-9-19(15-21)16-23-22-12-5-4-10-20(22)13-14-27(23)17-18-7-2-1-3-8-18/h1-12H;1-15H,16-17H2/q-1;+1.

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

1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1214.64 g/mol, XLogP of 16.92, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139740284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).