4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridine|4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1-(triisopropylsi...

General Information

Structure

Molecular Formula

C₂₃H₃₆BF₃N₂O₂Si

Molecular Mass

468.4358496

Exact Mass

468.25911999

Charge

InChI

InChI=1S/C23H36BF3N2O2Si/c1-14(2)32(15(3)4,16(5)6)29-12-11-17-19(18(23(25,26)27)13-28-20(17)29)24-30-21(7,8)22(9,10)31-24/h11-16H,1-10H3

InChIKey

XUSPWBWOHQXHKS-UHFFFAOYSA-N

Canonic Smiles

CC([Si](n1ccc2c1ncc(c2B1OC(C(O1)(C)C)(C)C)C(F)(F)F)(C(C)C)C(C)C)C

Isomeric Smiles

c1(cnc2c(c1B1OC(C(O1)(C)C)(C)C)ccn2[Si](C(C)C)(C(C)C)C(C)C)C(F)(F)F

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

7.232088

LogD (pH = 7.4)

7.2321

Log P

7.2321

Molar Refractivity

115.8554

Polarizability

48.110344

Polar Surface Area

36.28

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridine

Synonyms

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1-(triisopropylsilyl)-1H-pyrrolo4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1-(triisopropylsilyl)-1H-pyrrolo[2,3-b]pyridine4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1-(triisopropylsilyl)-1H-pyrrolo[2,3-b]pyridine

IUPAC Traditional name

4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1-(triisopropylsilyl)pyrrolo[2,3-b]pyridine

Names and Identifiers

Registration numbers

PubChem SID

162059298

PubChem CID

50986520

MDL Number

MFCD18374136

Registration numbers

Properties

Safety Information

MSDS Link

Download link

TSCA Listed

false

Storage Warning

IRRITANT

Product Information

Empirical Formula (Hill Notation)

C23H36BF3N2O2Si

Properties

Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

ADE001101

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com
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Molecule Details

References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

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