1-benzyl-2,3,4,5-tetraphenylimidazol-1-ium;trifluoromethanesulfonate

C35H27F3N2O3S — CID 12869647

IUPAC1-benzyl-2,3,4,5-tetraphenylimidazol-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(C[n+]2c(-c3ccccc3)c(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C34H27N2.CHF3O3S/c1-6-16-27(17-7-1)26-35-32(28-18-8-2-9-19-28)33(29-20-10-3-11-21-29)36(31-24-14-5-15-25-31)34(35)30-22-12-4-13-23-30;2-1(3,4)8(5,6)7/h1-25H,26H2;(H,5,6,7)/q+1;/p-1
InChIKeyROMJUKTZXHQCBZ-UHFFFAOYSA-M
MW612.67 g/mol
LogP7.87
Rot. Bonds6

About 1-benzyl-2,3,4,5-tetraphenylimidazol-1-ium;trifluoromethanesulfonate

1-benzyl-2,3,4,5-tetraphenylimidazol-1-ium;trifluoromethanesulfonate (PubChem CID 12869647) has the molecular formula C35H27F3N2O3S and a molecular weight of 612.67 g/mol. Its IUPAC name is 1-benzyl-2,3,4,5-tetraphenylimidazol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-benzyl-2,3,4,5-tetraphenylimidazol-1-ium;trifluoromethanesulfonate
PubChem CID12869647
Molecular FormulaC35H27F3N2O3S
Molecular Weight612.67 g/mol
Exact Mass612.17
IUPAC Name1-benzyl-2,3,4,5-tetraphenylimidazol-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(C[n+]2c(-c3ccccc3)c(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C34H27N2.CHF3O3S/c1-6-16-27(17-7-1)26-35-32(28-18-8-2-9-19-28)33(29-20-10-3-11-21-29)36(31-24-14-5-15-25-31)34(35)30-22-12-4-13-23-30;2-1(3,4)8(5,6)7/h1-25H,26H2;(H,5,6,7)/q+1;/p-1
InChIKeyROMJUKTZXHQCBZ-UHFFFAOYSA-M
XLogP7.87
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,3,4,5-tetraphenylimidazol-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-benzyl-2,3,4,5-tetraphenylimidazol-1-ium;trifluoromethanesulfonate (CID 12869647) is 1-benzyl-2,3,4,5-tetraphenylimidazol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-benzyl-2,3,4,5-tetraphenylimidazol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-benzyl-2,3,4,5-tetraphenylimidazol-1-ium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc(C[n+]2c(-c3ccccc3)c(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 1-benzyl-2,3,4,5-tetraphenylimidazol-1-ium;trifluoromethanesulfonate?
The InChIKey is ROMJUKTZXHQCBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H27N2.CHF3O3S/c1-6-16-27(17-7-1)26-35-32(28-18-8-2-9-19-28)33(29-20-10-3-11-21-29)36(31-24-14-5-15-25-31)34(35)30-22-12-4-13-23-30;2-1(3,4)8(5,6)7/h1-25H,26H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-benzyl-2,3,4,5-tetraphenylimidazol-1-ium;trifluoromethanesulfonate?
1-benzyl-2,3,4,5-tetraphenylimidazol-1-ium;trifluoromethanesulfonate has a molecular weight of 612.67 g/mol, XLogP of 7.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,3,4,5-tetraphenylimidazol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 12869647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).