[5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydrophenanthren-3-yl] trifluoromethanesulfonate

C27H39F3O5SSi2 — CID 15518730

IUPAC[5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydrophenanthren-3-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(O[Si](C)(C)C(C)(C)C)c2c3c(ccc12)CCC(OS(=O)(=O)C(F)(F)F)=C3
InChIInChI=1S/C27H39F3O5SSi2/c1-25(2,3)37(7,8)34-22-15-16-23(35-38(9,10)26(4,5)6)24-20(22)14-12-18-11-13-19(17-21(18)24)33-36(31,32)27(28,29)30/h12,14-17H,11,13H2,1-10H3
InChIKeyCTOHZBCUICOKGI-UHFFFAOYSA-N
MW588.84 g/mol
LogP8.76
Rot. Bonds6

About [5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydrophenanthren-3-yl] trifluoromethanesulfonate

[5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydrophenanthren-3-yl] trifluoromethanesulfonate (PubChem CID 15518730) has the molecular formula C27H39F3O5SSi2 and a molecular weight of 588.84 g/mol. Its IUPAC name is [5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydrophenanthren-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydrophenanthren-3-yl] trifluoromethanesulfonate
PubChem CID15518730
Molecular FormulaC27H39F3O5SSi2
Molecular Weight588.84 g/mol
Exact Mass588.20
IUPAC Name[5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydrophenanthren-3-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(O[Si](C)(C)C(C)(C)C)c2c3c(ccc12)CCC(OS(=O)(=O)C(F)(F)F)=C3
InChIInChI=1S/C27H39F3O5SSi2/c1-25(2,3)37(7,8)34-22-15-16-23(35-38(9,10)26(4,5)6)24-20(22)14-12-18-11-13-19(17-21(18)24)33-36(31,32)27(28,29)30/h12,14-17H,11,13H2,1-10H3
InChIKeyCTOHZBCUICOKGI-UHFFFAOYSA-N
XLogP8.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.84
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydrophenanthren-3-yl] trifluoromethanesulfonate?
The IUPAC name of [5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydrophenanthren-3-yl] trifluoromethanesulfonate (CID 15518730) is [5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydrophenanthren-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydrophenanthren-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydrophenanthren-3-yl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)Oc1ccc(O[Si](C)(C)C(C)(C)C)c2c3c(ccc12)CCC(OS(=O)(=O)C(F)(F)F)=C3.
What is the InChIKey of [5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydrophenanthren-3-yl] trifluoromethanesulfonate?
The InChIKey is CTOHZBCUICOKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F3O5SSi2/c1-25(2,3)37(7,8)34-22-15-16-23(35-38(9,10)26(4,5)6)24-20(22)14-12-18-11-13-19(17-21(18)24)33-36(31,32)27(28,29)30/h12,14-17H,11,13H2,1-10H3.
What are the key properties of [5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydrophenanthren-3-yl] trifluoromethanesulfonate?
[5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydrophenanthren-3-yl] trifluoromethanesulfonate has a molecular weight of 588.84 g/mol, XLogP of 8.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydrophenanthren-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 15518730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).