2-[3-(6-deuteriodibenzothiophen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C24H23BO2S — CID 171449545

IUPAC2-[3-(6-deuteriodibenzothiophen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]c1cccc2c1sc1ccc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)cc12
InChIInChI=1S/C24H23BO2S/c1-23(2)24(3,4)27-25(26-23)18-9-7-8-16(14-18)17-12-13-22-20(15-17)19-10-5-6-11-21(19)28-22/h5-15H,1-4H3/i11D
InChIKeyGYVXMSYJDJAVSO-WORMITQPSA-N
MW387.33 g/mol
LogP6.02
Rot. Bonds2

About 2-[3-(6-deuteriodibenzothiophen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(6-deuteriodibenzothiophen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171449545) has the molecular formula C24H23BO2S and a molecular weight of 387.33 g/mol. Its IUPAC name is 2-[3-(6-deuteriodibenzothiophen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(6-deuteriodibenzothiophen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171449545
Molecular FormulaC24H23BO2S
Molecular Weight387.33 g/mol
Exact Mass387.16
IUPAC Name2-[3-(6-deuteriodibenzothiophen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]c1cccc2c1sc1ccc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)cc12
InChIInChI=1S/C24H23BO2S/c1-23(2)24(3,4)27-25(26-23)18-9-7-8-16(14-18)17-12-13-22-20(15-17)19-10-5-6-11-21(19)28-22/h5-15H,1-4H3/i11D
InChIKeyGYVXMSYJDJAVSO-WORMITQPSA-N
XLogP6.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.33
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,2-dioxaborolane
CID 140867086
2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142567972
2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one
CID 144622595
9-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 147176198
2-(3-dibenzofuran-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140828348
N-phenyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine
CID 170899947
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
2-chloro-4-(2-phenylphenyl)-6-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 174024344
2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 149165820
4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 164886110
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
2-dibenzothiophen-2-yl-10-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-acridine
CID 144592139

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-deuteriodibenzothiophen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(6-deuteriodibenzothiophen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171449545) is 2-[3-(6-deuteriodibenzothiophen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(6-deuteriodibenzothiophen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(6-deuteriodibenzothiophen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [2H]c1cccc2c1sc1ccc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)cc12.
What is the InChIKey of 2-[3-(6-deuteriodibenzothiophen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is GYVXMSYJDJAVSO-WORMITQPSA-N. The full InChI is InChI=1S/C24H23BO2S/c1-23(2)24(3,4)27-25(26-23)18-9-7-8-16(14-18)17-12-13-22-20(15-17)19-10-5-6-11-21(19)28-22/h5-15H,1-4H3/i11D.
What are the key properties of 2-[3-(6-deuteriodibenzothiophen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(6-deuteriodibenzothiophen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 387.33 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-deuteriodibenzothiophen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171449545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).