2-dibenzothiophen-4-yl-3-azabicyclo[5.4.0]undeca-1(11),2,4,5,7,9-hexaen-4-amine

C22H14N2S — CID 176532365

IUPAC2-dibenzothiophen-4-yl-3-azabicyclo[5.4.0]undeca-1(11),2,4,5,7,9-hexaen-4-amine
SMILESNC1=C=Cc2ccccc2C(c2cccc3c2sc2ccccc23)=N1
InChIInChI=1S/C22H14N2S/c23-20-13-12-14-6-1-2-7-15(14)21(24-20)18-10-5-9-17-16-8-3-4-11-19(16)25-22(17)18/h1-12H,23H2
InChIKeyPZRLWHITVHJOCI-UHFFFAOYSA-N
MW338.44 g/mol
LogP5.32
Rot. Bonds1

About 2-dibenzothiophen-4-yl-3-azabicyclo[5.4.0]undeca-1(11),2,4,5,7,9-hexaen-4-amine

2-dibenzothiophen-4-yl-3-azabicyclo[5.4.0]undeca-1(11),2,4,5,7,9-hexaen-4-amine (PubChem CID 176532365) has the molecular formula C22H14N2S and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-3-azabicyclo[5.4.0]undeca-1(11),2,4,5,7,9-hexaen-4-amine.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-3-azabicyclo[5.4.0]undeca-1(11),2,4,5,7,9-hexaen-4-amine
PubChem CID176532365
Molecular FormulaC22H14N2S
Molecular Weight338.44 g/mol
Exact Mass338.09
IUPAC Name2-dibenzothiophen-4-yl-3-azabicyclo[5.4.0]undeca-1(11),2,4,5,7,9-hexaen-4-amine
SMILESNC1=C=Cc2ccccc2C(c2cccc3c2sc2ccccc23)=N1
InChIInChI=1S/C22H14N2S/c23-20-13-12-14-6-1-2-7-15(14)21(24-20)18-10-5-9-17-16-8-3-4-11-19(16)25-22(17)18/h1-12H,23H2
InChIKeyPZRLWHITVHJOCI-UHFFFAOYSA-N
XLogP5.32
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.44
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-(4-methylphenyl)dibenzothiophene;methylphosphane
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4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
CID 59022060
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CID 168831660
2,5-bis(2-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole
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Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-3-azabicyclo[5.4.0]undeca-1(11),2,4,5,7,9-hexaen-4-amine?
The IUPAC name of 2-dibenzothiophen-4-yl-3-azabicyclo[5.4.0]undeca-1(11),2,4,5,7,9-hexaen-4-amine (CID 176532365) is 2-dibenzothiophen-4-yl-3-azabicyclo[5.4.0]undeca-1(11),2,4,5,7,9-hexaen-4-amine.
What is the SMILES notation for 2-dibenzothiophen-4-yl-3-azabicyclo[5.4.0]undeca-1(11),2,4,5,7,9-hexaen-4-amine?
The canonical SMILES for 2-dibenzothiophen-4-yl-3-azabicyclo[5.4.0]undeca-1(11),2,4,5,7,9-hexaen-4-amine is NC1=C=Cc2ccccc2C(c2cccc3c2sc2ccccc23)=N1.
What is the InChIKey of 2-dibenzothiophen-4-yl-3-azabicyclo[5.4.0]undeca-1(11),2,4,5,7,9-hexaen-4-amine?
The InChIKey is PZRLWHITVHJOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2S/c23-20-13-12-14-6-1-2-7-15(14)21(24-20)18-10-5-9-17-16-8-3-4-11-19(16)25-22(17)18/h1-12H,23H2.
What are the key properties of 2-dibenzothiophen-4-yl-3-azabicyclo[5.4.0]undeca-1(11),2,4,5,7,9-hexaen-4-amine?
2-dibenzothiophen-4-yl-3-azabicyclo[5.4.0]undeca-1(11),2,4,5,7,9-hexaen-4-amine has a molecular weight of 338.44 g/mol, XLogP of 5.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-3-azabicyclo[5.4.0]undeca-1(11),2,4,5,7,9-hexaen-4-amine is sourced from PubChem (CID 176532365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).