1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C53H37BF24N2 — CID 139191768

About 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139191768) has the molecular formula C53H37BF24N2 and a molecular weight of 1168.66 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139191768
• Molecular Formula: C53H37BF24N2
• Molecular Weight: 1168.66 g/mol
• Exact Mass: 1168.27
• IUPAC Name: 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2)c(C)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.C21H25N2/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;1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6/h1-12H;7-13H,1-6H3/q-1;+1
• InChIKey: YEMBPACCPHKOAO-UHFFFAOYSA-N
• XLogP: 15.82
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1168.66
LogP ≤ 5	15.82
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 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139191768) is 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2)c(C)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 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is YEMBPACCPHKOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C21H25N2/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;1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6/h1-12H;7-13H,1-6H3/q-1;+1.

What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1168.66 g/mol, XLogP of 15.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139191768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).