1-(2-tritylsulfanylbenzimidazol-1-yl)ethanone

C28H22N2OS — CID 59181249

IUPAC1-(2-tritylsulfanylbenzimidazol-1-yl)ethanone
SMILESCC(=O)n1c(SC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2ccccc21
InChIInChI=1S/C28H22N2OS/c1-21(31)30-26-20-12-11-19-25(26)29-27(30)32-28(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-20H,1H3
InChIKeyNRANNCAGWMYQLS-UHFFFAOYSA-N
MW434.56 g/mol
LogP6.78
Rot. Bonds5

About 1-(2-tritylsulfanylbenzimidazol-1-yl)ethanone

1-(2-tritylsulfanylbenzimidazol-1-yl)ethanone (PubChem CID 59181249) has the molecular formula C28H22N2OS and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-(2-tritylsulfanylbenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-tritylsulfanylbenzimidazol-1-yl)ethanone
PubChem CID59181249
Molecular FormulaC28H22N2OS
Molecular Weight434.56 g/mol
Exact Mass434.15
IUPAC Name1-(2-tritylsulfanylbenzimidazol-1-yl)ethanone
SMILESCC(=O)n1c(SC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2ccccc21
InChIInChI=1S/C28H22N2OS/c1-21(31)30-26-20-12-11-19-25(26)29-27(30)32-28(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-20H,1H3
InChIKeyNRANNCAGWMYQLS-UHFFFAOYSA-N
XLogP6.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tritylsulfanylbenzimidazol-1-yl)ethanone?
The IUPAC name of 1-(2-tritylsulfanylbenzimidazol-1-yl)ethanone (CID 59181249) is 1-(2-tritylsulfanylbenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(2-tritylsulfanylbenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-(2-tritylsulfanylbenzimidazol-1-yl)ethanone is CC(=O)n1c(SC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2ccccc21.
What is the InChIKey of 1-(2-tritylsulfanylbenzimidazol-1-yl)ethanone?
The InChIKey is NRANNCAGWMYQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2OS/c1-21(31)30-26-20-12-11-19-25(26)29-27(30)32-28(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-20H,1H3.
What are the key properties of 1-(2-tritylsulfanylbenzimidazol-1-yl)ethanone?
1-(2-tritylsulfanylbenzimidazol-1-yl)ethanone has a molecular weight of 434.56 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tritylsulfanylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 59181249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).