[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methoxy]-trimethylsilane

C23H30BF3O4Si — CID 135033112

IUPAC[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methoxy]-trimethylsilane
SMILESCOc1ccc(C(O[Si](C)(C)C)(B2OCC(C)(C)CO2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H30BF3O4Si/c1-21(2)15-29-24(30-16-21)22(31-32(4,5)6,18-11-13-20(28-3)14-12-18)17-7-9-19(10-8-17)23(25,26)27/h7-14H,15-16H2,1-6H3
InChIKeyYRQLOPPHFJWCNS-UHFFFAOYSA-N
MW466.38 g/mol
LogP5.91
Rot. Bonds6

About [(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methoxy]-trimethylsilane

[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methoxy]-trimethylsilane (PubChem CID 135033112) has the molecular formula C23H30BF3O4Si and a molecular weight of 466.38 g/mol. Its IUPAC name is [(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methoxy]-trimethylsilane.

Molecular Properties

Compound Name[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methoxy]-trimethylsilane
PubChem CID135033112
Molecular FormulaC23H30BF3O4Si
Molecular Weight466.38 g/mol
Exact Mass466.20
IUPAC Name[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methoxy]-trimethylsilane
SMILESCOc1ccc(C(O[Si](C)(C)C)(B2OCC(C)(C)CO2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H30BF3O4Si/c1-21(2)15-29-24(30-16-21)22(31-32(4,5)6,18-11-13-20(28-3)14-12-18)17-7-9-19(10-8-17)23(25,26)27/h7-14H,15-16H2,1-6H3
InChIKeyYRQLOPPHFJWCNS-UHFFFAOYSA-N
XLogP5.91
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methoxy]-trimethylsilane 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 [(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methoxy]-trimethylsilane?
The IUPAC name of [(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methoxy]-trimethylsilane (CID 135033112) is [(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methoxy]-trimethylsilane.
What is the SMILES notation for [(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methoxy]-trimethylsilane?
The canonical SMILES for [(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methoxy]-trimethylsilane is COc1ccc(C(O[Si](C)(C)C)(B2OCC(C)(C)CO2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methoxy]-trimethylsilane?
The InChIKey is YRQLOPPHFJWCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BF3O4Si/c1-21(2)15-29-24(30-16-21)22(31-32(4,5)6,18-11-13-20(28-3)14-12-18)17-7-9-19(10-8-17)23(25,26)27/h7-14H,15-16H2,1-6H3.
What are the key properties of [(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methoxy]-trimethylsilane?
[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methoxy]-trimethylsilane has a molecular weight of 466.38 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methoxy]-trimethylsilane is sourced from PubChem (CID 135033112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).