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

C48H26BF24NS — CID 139740727

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

2-benzylisoquinolin-2-ium-1-thiol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139740727) has the molecular formula C48H26BF24NS and a molecular weight of 1115.57 g/mol. Its IUPAC name is 2-benzylisoquinolin-2-ium-1-thiol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 2-benzylisoquinolin-2-ium-1-thiol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139740727
• Molecular Formula: C48H26BF24NS
• Molecular Weight: 1115.57 g/mol
• Exact Mass: 1115.15
• IUPAC Name: 2-benzylisoquinolin-2-ium-1-thiol;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.Sc1c2ccccc2cc[n+]1Cc1ccccc1
• InChI: InChI=1S/C32H12BF24.C16H13NS/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;18-16-15-9-5-4-8-14(15)10-11-17(16)12-13-6-2-1-3-7-13/h1-12H;1-11H,12H2/q-1;/p+1
• InChIKey: LJFRGCAAPZZTOW-UHFFFAOYSA-O
• XLogP: 14.68
• TPSA: 3.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.57
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-benzylisoquinolin-2-ium-1-thiol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139740727) is 2-benzylisoquinolin-2-ium-1-thiol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for 2-benzylisoquinolin-2-ium-1-thiol;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.Sc1c2ccccc2cc[n+]1Cc1ccccc1.

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

The InChIKey is LJFRGCAAPZZTOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C16H13NS/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;18-16-15-9-5-4-8-14(15)10-11-17(16)12-13-6-2-1-3-7-13/h1-12H;1-11H,12H2/q-1;/p+1.

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

2-benzylisoquinolin-2-ium-1-thiol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1115.57 g/mol, XLogP of 14.68, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylisoquinolin-2-ium-1-thiol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139740727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).