tert-butyl-dimethyl-[1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-yl]oxysilane

C36H51BF6O3Si — CID 76599679

IUPACtert-butyl-dimethyl-[1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-yl]oxysilane
SMILESCCC(CC)(c1ccc(C=CC(O[Si](C)(C)C(C)(C)C)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C36H51BF6O3Si/c1-14-33(15-2,28-18-19-29(25(4)23-28)37-44-31(8,9)32(10,11)45-37)27-17-16-26(24(3)22-27)20-21-34(35(38,39)40,36(41,42)43)46-47(12,13)30(5,6)7/h16-23H,14-15H2,1-13H3
InChIKeyDUJSHJHCUOIWOT-UHFFFAOYSA-N
MW684.69 g/mol
LogP10.61
Rot. Bonds9

About tert-butyl-dimethyl-[1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-yl]oxysilane

tert-butyl-dimethyl-[1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-yl]oxysilane (PubChem CID 76599679) has the molecular formula C36H51BF6O3Si and a molecular weight of 684.69 g/mol. Its IUPAC name is tert-butyl-dimethyl-[1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-yl]oxysilane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-yl]oxysilane
PubChem CID76599679
Molecular FormulaC36H51BF6O3Si
Molecular Weight684.69 g/mol
Exact Mass684.36
IUPAC Nametert-butyl-dimethyl-[1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-yl]oxysilane
SMILESCCC(CC)(c1ccc(C=CC(O[Si](C)(C)C(C)(C)C)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C36H51BF6O3Si/c1-14-33(15-2,28-18-19-29(25(4)23-28)37-44-31(8,9)32(10,11)45-37)27-17-16-26(24(3)22-27)20-21-34(35(38,39)40,36(41,42)43)46-47(12,13)30(5,6)7/h16-23H,14-15H2,1-13H3
InChIKeyDUJSHJHCUOIWOT-UHFFFAOYSA-N
XLogP10.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.69
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-yl]oxysilane?
The IUPAC name of tert-butyl-dimethyl-[1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-yl]oxysilane (CID 76599679) is tert-butyl-dimethyl-[1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-yl]oxysilane.
What is the SMILES notation for tert-butyl-dimethyl-[1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-yl]oxysilane?
The canonical SMILES for tert-butyl-dimethyl-[1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-yl]oxysilane is CCC(CC)(c1ccc(C=CC(O[Si](C)(C)C(C)(C)C)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.
What is the InChIKey of tert-butyl-dimethyl-[1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-yl]oxysilane?
The InChIKey is DUJSHJHCUOIWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51BF6O3Si/c1-14-33(15-2,28-18-19-29(25(4)23-28)37-44-31(8,9)32(10,11)45-37)27-17-16-26(24(3)22-27)20-21-34(35(38,39)40,36(41,42)43)46-47(12,13)30(5,6)7/h16-23H,14-15H2,1-13H3.
What are the key properties of tert-butyl-dimethyl-[1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-yl]oxysilane?
tert-butyl-dimethyl-[1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-yl]oxysilane has a molecular weight of 684.69 g/mol, XLogP of 10.61, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-yl]oxysilane is sourced from PubChem (CID 76599679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).