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

C49H25BF27N — CID 139740039

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

tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;2-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-2-ium (PubChem CID 139740039) has the molecular formula C49H25BF27N and a molecular weight of 1151.50 g/mol. Its IUPAC name is tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;2-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-2-ium.

Molecular Properties

• Compound Name: tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;2-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-2-ium
• PubChem CID: 139740039
• Molecular Formula: C49H25BF27N
• Molecular Weight: 1151.50 g/mol
• Exact Mass: 1151.16
• IUPAC Name: tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;2-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-2-ium
• 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.FC(F)(F)c1ccc(C[n+]2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C32H12BF24.C17H13F3N/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;18-17(19,20)16-7-5-13(6-8-16)11-21-10-9-14-3-1-2-4-15(14)12-21/h1-12H;1-10,12H,11H2/q-1;+1
• InChIKey: RLUSCSFXZQRVNH-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 3.88 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.50
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;2-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-2-ium?

The IUPAC name of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;2-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-2-ium (CID 139740039) is tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;2-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-2-ium.

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

The canonical SMILES for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;2-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-2-ium 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.FC(F)(F)c1ccc(C[n+]2ccc3ccccc3c2)cc1.

What is the InChIKey of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;2-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-2-ium?

The InChIKey is RLUSCSFXZQRVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C17H13F3N/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;18-17(19,20)16-7-5-13(6-8-16)11-21-10-9-14-3-1-2-4-15(14)12-21/h1-12H;1-10,12H,11H2/q-1;+1.

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

tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;2-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-2-ium has a molecular weight of 1151.50 g/mol, XLogP of 15.41, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;2-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-2-ium is sourced from PubChem (CID 139740039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).