tert-butyl-[1-[tert-butyl(dimethyl)silyl]oxy-10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinin-9-yl]oxy-dimethylsilane

C30H39BF2O3Si2 — CID 153294539

IUPACtert-butyl-[1-[tert-butyl(dimethyl)silyl]oxy-10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinin-9-yl]oxy-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1cccc2c1B(c1c(F)cccc1F)c1c(cccc1O[Si](C)(C)C(C)(C)C)O2
InChIInChI=1S/C30H39BF2O3Si2/c1-29(2,3)37(7,8)35-24-18-12-16-22-27(24)31(26-20(32)14-11-15-21(26)33)28-23(34-22)17-13-19-25(28)36-38(9,10)30(4,5)6/h11-19H,1-10H3
InChIKeyDYGFBYOQBANGPZ-UHFFFAOYSA-N
MW552.62 g/mol
LogP7.35
Rot. Bonds5

About tert-butyl-[1-[tert-butyl(dimethyl)silyl]oxy-10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinin-9-yl]oxy-dimethylsilane

tert-butyl-[1-[tert-butyl(dimethyl)silyl]oxy-10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinin-9-yl]oxy-dimethylsilane (PubChem CID 153294539) has the molecular formula C30H39BF2O3Si2 and a molecular weight of 552.62 g/mol. Its IUPAC name is tert-butyl-[1-[tert-butyl(dimethyl)silyl]oxy-10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinin-9-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[1-[tert-butyl(dimethyl)silyl]oxy-10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinin-9-yl]oxy-dimethylsilane
PubChem CID153294539
Molecular FormulaC30H39BF2O3Si2
Molecular Weight552.62 g/mol
Exact Mass552.25
IUPAC Nametert-butyl-[1-[tert-butyl(dimethyl)silyl]oxy-10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinin-9-yl]oxy-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1cccc2c1B(c1c(F)cccc1F)c1c(cccc1O[Si](C)(C)C(C)(C)C)O2
InChIInChI=1S/C30H39BF2O3Si2/c1-29(2,3)37(7,8)35-24-18-12-16-22-27(24)31(26-20(32)14-11-15-21(26)33)28-23(34-22)17-13-19-25(28)36-38(9,10)30(4,5)6/h11-19H,1-10H3
InChIKeyDYGFBYOQBANGPZ-UHFFFAOYSA-N
XLogP7.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 57.35
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

1-t-Butyldiphenylsiloxy-3,5-dimethoxybenzene
CID 69365590
5,9-Dioxa-13b-boranaphtho[3,2,1-de]-anthracene
CID 102142319
1-Fluoro-3-[3-[3-(3-fluorophenoxy)phenoxy]phenoxy]benzene
CID 22338384
1-Fluoro-4-[3-[3-(4-fluorophenoxy)phenoxy]phenoxy]benzene
CID 22338525
1-Fluoro-2-[3-[3-(2-fluorophenoxy)phenoxy]phenoxy]benzene
CID 22338545
Tert-butyl-[3-[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenoxy]-4-fluorophenoxy]-dimethylsilane
CID 70291801
Tert-butyl-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenoxy]-2-fluorophenoxy]-dimethylsilane
CID 70291802
Tert-butyl-(5-ethoxy-2-fluorophenoxy)-diphenylsilane
CID 141043345
[2-Fluoro-5-(2-fluoroethoxy)phenoxy]-tri(propan-2-yl)silane
CID 141184114
10-(2,6-Difluorophenyl)benzo[b][1,4]benzoxaborinine-1,9-diol
CID 147297980
10-(2,6-Difluorophenyl)-1,9-dimethoxybenzo[b][1,4]benzoxaborinine
CID 148018752
3-Fluoro-19-methoxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 153294548

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[tert-butyl(dimethyl)silyl]oxy-10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinin-9-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[1-[tert-butyl(dimethyl)silyl]oxy-10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinin-9-yl]oxy-dimethylsilane (CID 153294539) is tert-butyl-[1-[tert-butyl(dimethyl)silyl]oxy-10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinin-9-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[1-[tert-butyl(dimethyl)silyl]oxy-10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinin-9-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[1-[tert-butyl(dimethyl)silyl]oxy-10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinin-9-yl]oxy-dimethylsilane is CC(C)(C)[Si](C)(C)Oc1cccc2c1B(c1c(F)cccc1F)c1c(cccc1O[Si](C)(C)C(C)(C)C)O2.
What is the InChIKey of tert-butyl-[1-[tert-butyl(dimethyl)silyl]oxy-10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinin-9-yl]oxy-dimethylsilane?
The InChIKey is DYGFBYOQBANGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BF2O3Si2/c1-29(2,3)37(7,8)35-24-18-12-16-22-27(24)31(26-20(32)14-11-15-21(26)33)28-23(34-22)17-13-19-25(28)36-38(9,10)30(4,5)6/h11-19H,1-10H3.
What are the key properties of tert-butyl-[1-[tert-butyl(dimethyl)silyl]oxy-10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinin-9-yl]oxy-dimethylsilane?
tert-butyl-[1-[tert-butyl(dimethyl)silyl]oxy-10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinin-9-yl]oxy-dimethylsilane has a molecular weight of 552.62 g/mol, XLogP of 7.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[tert-butyl(dimethyl)silyl]oxy-10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinin-9-yl]oxy-dimethylsilane is sourced from PubChem (CID 153294539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).