6-(N-iodo-2-trimethylsilylanilino)dibenzothiophene-4-carbonitrile

C22H19IN2SSi — CID 147944146

IUPAC6-(N-iodo-2-trimethylsilylanilino)dibenzothiophene-4-carbonitrile
SMILESC[Si](C)(C)c1ccccc1N(I)c1cccc2c1sc1c(C#N)cccc12
InChIInChI=1S/C22H19IN2SSi/c1-27(2,3)20-13-5-4-11-18(20)25(23)19-12-7-10-17-16-9-6-8-15(14-24)21(16)26-22(17)19/h4-13H,1-3H3
InChIKeyIMIIQHKFVZXKIQ-UHFFFAOYSA-N
MW498.47 g/mol
LogP6.96
Rot. Bonds3

About 6-(N-iodo-2-trimethylsilylanilino)dibenzothiophene-4-carbonitrile

6-(N-iodo-2-trimethylsilylanilino)dibenzothiophene-4-carbonitrile (PubChem CID 147944146) has the molecular formula C22H19IN2SSi and a molecular weight of 498.47 g/mol. Its IUPAC name is 6-(N-iodo-2-trimethylsilylanilino)dibenzothiophene-4-carbonitrile.

Molecular Properties

Compound Name6-(N-iodo-2-trimethylsilylanilino)dibenzothiophene-4-carbonitrile
PubChem CID147944146
Molecular FormulaC22H19IN2SSi
Molecular Weight498.47 g/mol
Exact Mass498.01
IUPAC Name6-(N-iodo-2-trimethylsilylanilino)dibenzothiophene-4-carbonitrile
SMILESC[Si](C)(C)c1ccccc1N(I)c1cccc2c1sc1c(C#N)cccc12
InChIInChI=1S/C22H19IN2SSi/c1-27(2,3)20-13-5-4-11-18(20)25(23)19-12-7-10-17-16-9-6-8-15(14-24)21(16)26-22(17)19/h4-13H,1-3H3
InChIKeyIMIIQHKFVZXKIQ-UHFFFAOYSA-N
XLogP6.96
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.47
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(N-iodo-2-trimethylsilylanilino)dibenzothiophene-4-carbonitrile?
The IUPAC name of 6-(N-iodo-2-trimethylsilylanilino)dibenzothiophene-4-carbonitrile (CID 147944146) is 6-(N-iodo-2-trimethylsilylanilino)dibenzothiophene-4-carbonitrile.
What is the SMILES notation for 6-(N-iodo-2-trimethylsilylanilino)dibenzothiophene-4-carbonitrile?
The canonical SMILES for 6-(N-iodo-2-trimethylsilylanilino)dibenzothiophene-4-carbonitrile is C[Si](C)(C)c1ccccc1N(I)c1cccc2c1sc1c(C#N)cccc12.
What is the InChIKey of 6-(N-iodo-2-trimethylsilylanilino)dibenzothiophene-4-carbonitrile?
The InChIKey is IMIIQHKFVZXKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN2SSi/c1-27(2,3)20-13-5-4-11-18(20)25(23)19-12-7-10-17-16-9-6-8-15(14-24)21(16)26-22(17)19/h4-13H,1-3H3.
What are the key properties of 6-(N-iodo-2-trimethylsilylanilino)dibenzothiophene-4-carbonitrile?
6-(N-iodo-2-trimethylsilylanilino)dibenzothiophene-4-carbonitrile has a molecular weight of 498.47 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(N-iodo-2-trimethylsilylanilino)dibenzothiophene-4-carbonitrile is sourced from PubChem (CID 147944146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).