3-(5a,9a-dihydrodibenzothiophen-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C23H24BNO2S — CID 169262108

IUPAC3-(5a,9a-dihydrodibenzothiophen-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ncccc2-c2cccc3c2SC2C=CC=CC32)OC1(C)C
InChIInChI=1S/C23H24BNO2S/c1-22(2)23(3,4)27-24(26-22)21-18(12-8-14-25-21)17-11-7-10-16-15-9-5-6-13-19(15)28-20(16)17/h5-15,19H,1-4H3
InChIKeyBRCSEJOQQDALAZ-UHFFFAOYSA-N
MW389.33 g/mol
LogP4.73
Rot. Bonds2

About 3-(5a,9a-dihydrodibenzothiophen-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

3-(5a,9a-dihydrodibenzothiophen-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 169262108) has the molecular formula C23H24BNO2S and a molecular weight of 389.33 g/mol. Its IUPAC name is 3-(5a,9a-dihydrodibenzothiophen-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name3-(5a,9a-dihydrodibenzothiophen-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID169262108
Molecular FormulaC23H24BNO2S
Molecular Weight389.33 g/mol
Exact Mass389.16
IUPAC Name3-(5a,9a-dihydrodibenzothiophen-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ncccc2-c2cccc3c2SC2C=CC=CC32)OC1(C)C
InChIInChI=1S/C23H24BNO2S/c1-22(2)23(3,4)27-24(26-22)21-18(12-8-14-25-21)17-11-7-10-16-15-9-5-6-13-19(15)28-20(16)17/h5-15,19H,1-4H3
InChIKeyBRCSEJOQQDALAZ-UHFFFAOYSA-N
XLogP4.73
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(5a,9a-dihydrodibenzothiophen-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5a,9a-dihydrodibenzothiophen-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 3-(5a,9a-dihydrodibenzothiophen-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 169262108) is 3-(5a,9a-dihydrodibenzothiophen-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 3-(5a,9a-dihydrodibenzothiophen-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 3-(5a,9a-dihydrodibenzothiophen-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ncccc2-c2cccc3c2SC2C=CC=CC32)OC1(C)C.
What is the InChIKey of 3-(5a,9a-dihydrodibenzothiophen-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is BRCSEJOQQDALAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BNO2S/c1-22(2)23(3,4)27-24(26-22)21-18(12-8-14-25-21)17-11-7-10-16-15-9-5-6-13-19(15)28-20(16)17/h5-15,19H,1-4H3.
What are the key properties of 3-(5a,9a-dihydrodibenzothiophen-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
3-(5a,9a-dihydrodibenzothiophen-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 389.33 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5a,9a-dihydrodibenzothiophen-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 169262108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).