1,2,4,5-tetraphenyl-3-(1-phenylethyl)imidazol-3-ium;trifluoromethanesulfonate

C36H29F3N2O3S — CID 12869648

IUPAC1,2,4,5-tetraphenyl-3-(1-phenylethyl)imidazol-3-ium;trifluoromethanesulfonate
SMILESCC(c1ccccc1)[n+]1c(-c2ccccc2)c(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C35H29N2.CHF3O3S/c1-27(28-17-7-2-8-18-28)36-33(29-19-9-3-10-20-29)34(30-21-11-4-12-22-30)37(32-25-15-6-16-26-32)35(36)31-23-13-5-14-24-31;2-1(3,4)8(5,6)7/h2-27H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyHNQCXKJWIYRCCR-UHFFFAOYSA-M
MW626.70 g/mol
LogP8.43
Rot. Bonds6

About 1,2,4,5-tetraphenyl-3-(1-phenylethyl)imidazol-3-ium;trifluoromethanesulfonate

1,2,4,5-tetraphenyl-3-(1-phenylethyl)imidazol-3-ium;trifluoromethanesulfonate (PubChem CID 12869648) has the molecular formula C36H29F3N2O3S and a molecular weight of 626.70 g/mol. Its IUPAC name is 1,2,4,5-tetraphenyl-3-(1-phenylethyl)imidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1,2,4,5-tetraphenyl-3-(1-phenylethyl)imidazol-3-ium;trifluoromethanesulfonate
PubChem CID12869648
Molecular FormulaC36H29F3N2O3S
Molecular Weight626.70 g/mol
Exact Mass626.19
IUPAC Name1,2,4,5-tetraphenyl-3-(1-phenylethyl)imidazol-3-ium;trifluoromethanesulfonate
SMILESCC(c1ccccc1)[n+]1c(-c2ccccc2)c(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C35H29N2.CHF3O3S/c1-27(28-17-7-2-8-18-28)36-33(29-19-9-3-10-20-29)34(30-21-11-4-12-22-30)37(32-25-15-6-16-26-32)35(36)31-23-13-5-14-24-31;2-1(3,4)8(5,6)7/h2-27H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyHNQCXKJWIYRCCR-UHFFFAOYSA-M
XLogP8.43
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.70
LogP ≤ 58.43
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'}

Analyze 1,2,4,5-tetraphenyl-3-(1-phenylethyl)imidazol-3-ium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Methylphenyl)-2,4,5-triphenyl-1H-imidazole
CID 45050879
N-methyl-N-[(1-methyl-4,5-diphenylimidazol-2-yl)methyl]aniline
CID 72164281
N-ethyl-N-[(1-methyl-4,5-diphenylimidazol-2-yl)methyl]aniline
CID 72164407
1H-Imidazole, 2,4,5-triphenyl-1-(phenylmethyl)-
CID 3615012
2-[Difluoro(phenyl)methyl]sulfonyl-1-methyl-4,5-diphenylimidazole
CID 72164163
N-benzyl-N-[(1-methyl-4,5-diphenylimidazol-2-yl)methyl]aniline
CID 72164406
1-methyl-N,4,5-triphenylimidazole-2-sulfonamide
CID 73355104
N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]methanesulfonamide
CID 162674939
1,2,4,5-Tetraphenyl-1H-imidazole
CID 3098021
2-(4-Fluorophenyl)-1-methyl-4,5-diphenylimidazole
CID 71600894
2-(4-Fluorophenyl)-1,4,5-triphenyl-1H-imidazole
CID 90686948
1,2-Bis(4-fluorophenyl)-4,5-diphenylimidazole
CID 102235988

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetraphenyl-3-(1-phenylethyl)imidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 1,2,4,5-tetraphenyl-3-(1-phenylethyl)imidazol-3-ium;trifluoromethanesulfonate (CID 12869648) is 1,2,4,5-tetraphenyl-3-(1-phenylethyl)imidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1,2,4,5-tetraphenyl-3-(1-phenylethyl)imidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 1,2,4,5-tetraphenyl-3-(1-phenylethyl)imidazol-3-ium;trifluoromethanesulfonate is CC(c1ccccc1)[n+]1c(-c2ccccc2)c(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1,2,4,5-tetraphenyl-3-(1-phenylethyl)imidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is HNQCXKJWIYRCCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H29N2.CHF3O3S/c1-27(28-17-7-2-8-18-28)36-33(29-19-9-3-10-20-29)34(30-21-11-4-12-22-30)37(32-25-15-6-16-26-32)35(36)31-23-13-5-14-24-31;2-1(3,4)8(5,6)7/h2-27H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1,2,4,5-tetraphenyl-3-(1-phenylethyl)imidazol-3-ium;trifluoromethanesulfonate?
1,2,4,5-tetraphenyl-3-(1-phenylethyl)imidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 626.70 g/mol, XLogP of 8.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetraphenyl-3-(1-phenylethyl)imidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 12869648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).