4-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]oxane-4-carbonitrile

C24H41NO3Si2 — CID 140690055

IUPAC4-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]oxane-4-carbonitrile
SMILESCC(C)(C)[Si](C)(C)Oc1cc(O[Si](C)(C)C(C)(C)C)cc(C2(C#N)CCOCC2)c1
InChIInChI=1S/C24H41NO3Si2/c1-22(2,3)29(7,8)27-20-15-19(24(18-25)11-13-26-14-12-24)16-21(17-20)28-30(9,10)23(4,5)6/h15-17H,11-14H2,1-10H3
InChIKeyOYBKGPJAXZJYQQ-UHFFFAOYSA-N
MW447.77 g/mol
LogP7.03
Rot. Bonds5

About 4-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]oxane-4-carbonitrile

4-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]oxane-4-carbonitrile (PubChem CID 140690055) has the molecular formula C24H41NO3Si2 and a molecular weight of 447.77 g/mol. Its IUPAC name is 4-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]oxane-4-carbonitrile
PubChem CID140690055
Molecular FormulaC24H41NO3Si2
Molecular Weight447.77 g/mol
Exact Mass447.26
IUPAC Name4-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]oxane-4-carbonitrile
SMILESCC(C)(C)[Si](C)(C)Oc1cc(O[Si](C)(C)C(C)(C)C)cc(C2(C#N)CCOCC2)c1
InChIInChI=1S/C24H41NO3Si2/c1-22(2,3)29(7,8)27-20-15-19(24(18-25)11-13-26-14-12-24)16-21(17-20)28-30(9,10)23(4,5)6/h15-17H,11-14H2,1-10H3
InChIKeyOYBKGPJAXZJYQQ-UHFFFAOYSA-N
XLogP7.03
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.77
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]oxane-4-carbonitrile?
The IUPAC name of 4-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]oxane-4-carbonitrile (CID 140690055) is 4-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]oxane-4-carbonitrile is CC(C)(C)[Si](C)(C)Oc1cc(O[Si](C)(C)C(C)(C)C)cc(C2(C#N)CCOCC2)c1.
What is the InChIKey of 4-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]oxane-4-carbonitrile?
The InChIKey is OYBKGPJAXZJYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO3Si2/c1-22(2,3)29(7,8)27-20-15-19(24(18-25)11-13-26-14-12-24)16-21(17-20)28-30(9,10)23(4,5)6/h15-17H,11-14H2,1-10H3.
What are the key properties of 4-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]oxane-4-carbonitrile?
4-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]oxane-4-carbonitrile has a molecular weight of 447.77 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]oxane-4-carbonitrile is sourced from PubChem (CID 140690055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).