2-(5,5-dibutylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

C23H26F6OSi — CID 122180196

IUPAC2-(5,5-dibutylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCC[Si]1(CCCC)c2ccccc2-c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C23H26F6OSi/c1-3-5-13-31(14-6-4-2)19-10-8-7-9-17(19)18-15-16(11-12-20(18)31)21(30,22(24,25)26)23(27,28)29/h7-12,15,30H,3-6,13-14H2,1-2H3
InChIKeyDGSPZRYLCXIOOA-UHFFFAOYSA-N
MW460.53 g/mol
LogP6.14
Rot. Bonds7

About 2-(5,5-dibutylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

2-(5,5-dibutylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 122180196) has the molecular formula C23H26F6OSi and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-(5,5-dibutylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-(5,5-dibutylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID122180196
Molecular FormulaC23H26F6OSi
Molecular Weight460.53 g/mol
Exact Mass460.17
IUPAC Name2-(5,5-dibutylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCC[Si]1(CCCC)c2ccccc2-c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C23H26F6OSi/c1-3-5-13-31(14-6-4-2)19-10-8-7-9-17(19)18-15-16(11-12-20(18)31)21(30,22(24,25)26)23(27,28)29/h7-12,15,30H,3-6,13-14H2,1-2H3
InChIKeyDGSPZRYLCXIOOA-UHFFFAOYSA-N
XLogP6.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(5,5-dibutylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

alpha-Ethyl-alpha-phenyl-3-(trifluoromethyl)benzenemethanol
CID 41870
3,3,3',3'-Tetrakis(trifluoromethyl)-1,1'-spirobi[2,1-benzoxasilole]
CID 338472
2-[4-[Diethyl(methyl)silyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 168271253
1,1,1,3,3,3-Hexafluoro-2-(4-triethylsilylphenyl)propan-2-ol
CID 168272454
2-[4-[Cyclohexyl(dimethyl)silyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 168278822
2-[4-[Benzyl(dimethyl)silyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 168281096
2-[4-[Dimethyl(prop-2-enyl)silyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 168282113
2-[4-[Tert-butyl(dimethyl)silyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 168282164
2-[4-[Dimethyl(trimethylsilyl)silyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 168282776
2-[4-[Dimethyl(phenyl)silyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 168285849
1,1,1,3,3,3-Hexafluoro-2-(4-tripropylsilylphenyl)propan-2-ol
CID 168293391
2-(5,5-Dimethylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 122180197

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dibutylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-(5,5-dibutylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 122180196) is 2-(5,5-dibutylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-(5,5-dibutylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-(5,5-dibutylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol is CCCC[Si]1(CCCC)c2ccccc2-c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 2-(5,5-dibutylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is DGSPZRYLCXIOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F6OSi/c1-3-5-13-31(14-6-4-2)19-10-8-7-9-17(19)18-15-16(11-12-20(18)31)21(30,22(24,25)26)23(27,28)29/h7-12,15,30H,3-6,13-14H2,1-2H3.
What are the key properties of 2-(5,5-dibutylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-(5,5-dibutylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 460.53 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dibutylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 122180196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).