2,6-ditert-butyl-4-[[dimethyl(phenyl)silyl]-[3-(trifluoromethyl)phenyl]methyl]phenol

C30H37F3OSi — CID 132518157

IUPAC2,6-ditert-butyl-4-[[dimethyl(phenyl)silyl]-[3-(trifluoromethyl)phenyl]methyl]phenol
SMILESCC(C)(C)c1cc(C(c2cccc(C(F)(F)F)c2)[Si](C)(C)c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H37F3OSi/c1-28(2,3)24-18-21(19-25(26(24)34)29(4,5)6)27(35(7,8)23-15-10-9-11-16-23)20-13-12-14-22(17-20)30(31,32)33/h9-19,27,34H,1-8H3
InChIKeyNEWJGDNECBVEEM-UHFFFAOYSA-N
MW498.71 g/mol
LogP8.29
Rot. Bonds4

About 2,6-ditert-butyl-4-[[dimethyl(phenyl)silyl]-[3-(trifluoromethyl)phenyl]methyl]phenol

2,6-ditert-butyl-4-[[dimethyl(phenyl)silyl]-[3-(trifluoromethyl)phenyl]methyl]phenol (PubChem CID 132518157) has the molecular formula C30H37F3OSi and a molecular weight of 498.71 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[dimethyl(phenyl)silyl]-[3-(trifluoromethyl)phenyl]methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[dimethyl(phenyl)silyl]-[3-(trifluoromethyl)phenyl]methyl]phenol
PubChem CID132518157
Molecular FormulaC30H37F3OSi
Molecular Weight498.71 g/mol
Exact Mass498.26
IUPAC Name2,6-ditert-butyl-4-[[dimethyl(phenyl)silyl]-[3-(trifluoromethyl)phenyl]methyl]phenol
SMILESCC(C)(C)c1cc(C(c2cccc(C(F)(F)F)c2)[Si](C)(C)c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H37F3OSi/c1-28(2,3)24-18-21(19-25(26(24)34)29(4,5)6)27(35(7,8)23-15-10-9-11-16-23)20-13-12-14-22(17-20)30(31,32)33/h9-19,27,34H,1-8H3
InChIKeyNEWJGDNECBVEEM-UHFFFAOYSA-N
XLogP8.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,6-ditert-butyl-4-[[dimethyl(phenyl)silyl]-[3-(trifluoromethyl)phenyl]methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[dimethyl(phenyl)silyl]-[3-(trifluoromethyl)phenyl]methyl]phenol (CID 132518157) is 2,6-ditert-butyl-4-[[dimethyl(phenyl)silyl]-[3-(trifluoromethyl)phenyl]methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[dimethyl(phenyl)silyl]-[3-(trifluoromethyl)phenyl]methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[dimethyl(phenyl)silyl]-[3-(trifluoromethyl)phenyl]methyl]phenol is CC(C)(C)c1cc(C(c2cccc(C(F)(F)F)c2)[Si](C)(C)c2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[[dimethyl(phenyl)silyl]-[3-(trifluoromethyl)phenyl]methyl]phenol?
The InChIKey is NEWJGDNECBVEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3OSi/c1-28(2,3)24-18-21(19-25(26(24)34)29(4,5)6)27(35(7,8)23-15-10-9-11-16-23)20-13-12-14-22(17-20)30(31,32)33/h9-19,27,34H,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-[[dimethyl(phenyl)silyl]-[3-(trifluoromethyl)phenyl]methyl]phenol?
2,6-ditert-butyl-4-[[dimethyl(phenyl)silyl]-[3-(trifluoromethyl)phenyl]methyl]phenol has a molecular weight of 498.71 g/mol, XLogP of 8.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[dimethyl(phenyl)silyl]-[3-(trifluoromethyl)phenyl]methyl]phenol is sourced from PubChem (CID 132518157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).