5-tert-butyl-2-(6,7,8,9-tetrahydrodibenzothiophen-4-yl)pyridine

C21H23NS — CID 170518873

IUPAC5-tert-butyl-2-(6,7,8,9-tetrahydrodibenzothiophen-4-yl)pyridine
SMILESCC(C)(C)c1ccc(-c2cccc3c4c(sc23)CCCC4)nc1
InChIInChI=1S/C21H23NS/c1-21(2,3)14-11-12-18(22-13-14)17-9-6-8-16-15-7-4-5-10-19(15)23-20(16)17/h6,8-9,11-13H,4-5,7,10H2,1-3H3
InChIKeyAVSJLEKHUUHPJG-UHFFFAOYSA-N
MW321.49 g/mol
LogP6.14
Rot. Bonds1

About 5-tert-butyl-2-(6,7,8,9-tetrahydrodibenzothiophen-4-yl)pyridine

5-tert-butyl-2-(6,7,8,9-tetrahydrodibenzothiophen-4-yl)pyridine (PubChem CID 170518873) has the molecular formula C21H23NS and a molecular weight of 321.49 g/mol. Its IUPAC name is 5-tert-butyl-2-(6,7,8,9-tetrahydrodibenzothiophen-4-yl)pyridine.

Molecular Properties

Compound Name5-tert-butyl-2-(6,7,8,9-tetrahydrodibenzothiophen-4-yl)pyridine
PubChem CID170518873
Molecular FormulaC21H23NS
Molecular Weight321.49 g/mol
Exact Mass321.16
IUPAC Name5-tert-butyl-2-(6,7,8,9-tetrahydrodibenzothiophen-4-yl)pyridine
SMILESCC(C)(C)c1ccc(-c2cccc3c4c(sc23)CCCC4)nc1
InChIInChI=1S/C21H23NS/c1-21(2,3)14-11-12-18(22-13-14)17-9-6-8-16-15-7-4-5-10-19(15)23-20(16)17/h6,8-9,11-13H,4-5,7,10H2,1-3H3
InChIKeyAVSJLEKHUUHPJG-UHFFFAOYSA-N
XLogP6.14
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.49
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-dibenzothiophen-4-yl-5-(2-phenylpropan-2-yl)pyridine
CID 162708578
5-tert-butyl-2-dibenzofuran-4-ylpyridine
CID 176637514
[2-(5-tert-butyl-2-pyridinyl)phenyl]phosphane
CID 170336465
5-propan-2-yl-2-(6,7,8,9-tetrahydrodibenzofuran-4-yl)pyridine
CID 170518865
5-tert-butyl-2-thiophen-2-ylpyridine
CID 59737214
[6-(5-cyclopentyl-2-pyridinyl)dibenzothiophen-1-yl]-trimethylsilane
CID 155608489
trimethyl-[6-(5-methyl-2-pyridinyl)dibenzothiophen-1-yl]silane
CID 155608480
3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 82366265
3-[6-(6,8-dimethylisoquinolin-3-yl)dibenzothiophen-4-yl]-6,8-dimethylisoquinoline
CID 171419630
bis(5-tert-butyl-2-pyridin-2-ylpyridine);iridium;2-pyridin-2-ylpyridine;hexafluorophosphate
CID 155981998
5-tert-butyl-2-(furan-2-yl)pyridine
CID 165372306
6-(5-methyl-2-pyridinyl)dibenzothiophene-3-carbonitrile
CID 155043464

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(6,7,8,9-tetrahydrodibenzothiophen-4-yl)pyridine?
The IUPAC name of 5-tert-butyl-2-(6,7,8,9-tetrahydrodibenzothiophen-4-yl)pyridine (CID 170518873) is 5-tert-butyl-2-(6,7,8,9-tetrahydrodibenzothiophen-4-yl)pyridine.
What is the SMILES notation for 5-tert-butyl-2-(6,7,8,9-tetrahydrodibenzothiophen-4-yl)pyridine?
The canonical SMILES for 5-tert-butyl-2-(6,7,8,9-tetrahydrodibenzothiophen-4-yl)pyridine is CC(C)(C)c1ccc(-c2cccc3c4c(sc23)CCCC4)nc1.
What is the InChIKey of 5-tert-butyl-2-(6,7,8,9-tetrahydrodibenzothiophen-4-yl)pyridine?
The InChIKey is AVSJLEKHUUHPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NS/c1-21(2,3)14-11-12-18(22-13-14)17-9-6-8-16-15-7-4-5-10-19(15)23-20(16)17/h6,8-9,11-13H,4-5,7,10H2,1-3H3.
What are the key properties of 5-tert-butyl-2-(6,7,8,9-tetrahydrodibenzothiophen-4-yl)pyridine?
5-tert-butyl-2-(6,7,8,9-tetrahydrodibenzothiophen-4-yl)pyridine has a molecular weight of 321.49 g/mol, XLogP of 6.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(6,7,8,9-tetrahydrodibenzothiophen-4-yl)pyridine is sourced from PubChem (CID 170518873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).