4-[4-[5-[[but-3-enyl(dimethyl)silyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile

C26H37NO2Si2 — CID 101341578

IUPAC4-[4-[5-[[but-3-enyl(dimethyl)silyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile
SMILESC=CCC[Si](C)(C)O[Si](C)(C)CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H37NO2Si2/c1-6-7-20-30(2,3)29-31(4,5)21-10-8-9-19-28-26-17-15-25(16-18-26)24-13-11-23(22-27)12-14-24/h6,11-18H,1,7-10,19-21H2,2-5H3
InChIKeyRNIKBTMLGAXFSH-UHFFFAOYSA-N
MW451.76 g/mol
LogP7.78
Rot. Bonds13

About 4-[4-[5-[[but-3-enyl(dimethyl)silyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile

4-[4-[5-[[but-3-enyl(dimethyl)silyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile (PubChem CID 101341578) has the molecular formula C26H37NO2Si2 and a molecular weight of 451.76 g/mol. Its IUPAC name is 4-[4-[5-[[but-3-enyl(dimethyl)silyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[5-[[but-3-enyl(dimethyl)silyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile
PubChem CID101341578
Molecular FormulaC26H37NO2Si2
Molecular Weight451.76 g/mol
Exact Mass451.24
IUPAC Name4-[4-[5-[[but-3-enyl(dimethyl)silyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile
SMILESC=CCC[Si](C)(C)O[Si](C)(C)CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H37NO2Si2/c1-6-7-20-30(2,3)29-31(4,5)21-10-8-9-19-28-26-17-15-25(16-18-26)24-13-11-23(22-27)12-14-24/h6,11-18H,1,7-10,19-21H2,2-5H3
InChIKeyRNIKBTMLGAXFSH-UHFFFAOYSA-N
XLogP7.78
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.76
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[5-[[5-[3-[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]-2,2-bis[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxymethyl]propoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile
CID 101264340
4-[4-[10-[dimethyl(trimethylsilyl)silyl]decoxy]phenyl]benzonitrile
CID 102198253
4-[4-[[[hexyl(dimethyl)silyl]oxy-dimethylsilyl]methoxy]phenyl]benzonitrile
CID 139630778
[4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate
CID 100958797
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
11-[4-[4-[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl]phenoxy]undecyl prop-2-enoate
CID 20734011
4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile
CID 69083579
[4-(4-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate
CID 101258067
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
4-[4-[[[dimethyl(pentyl)silyl]oxy-dimethylsilyl]methyl]phenyl]benzonitrile
CID 139630608

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[but-3-enyl(dimethyl)silyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[5-[[but-3-enyl(dimethyl)silyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile (CID 101341578) is 4-[4-[5-[[but-3-enyl(dimethyl)silyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[5-[[but-3-enyl(dimethyl)silyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[5-[[but-3-enyl(dimethyl)silyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile is C=CCC[Si](C)(C)O[Si](C)(C)CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-[5-[[but-3-enyl(dimethyl)silyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile?
The InChIKey is RNIKBTMLGAXFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO2Si2/c1-6-7-20-30(2,3)29-31(4,5)21-10-8-9-19-28-26-17-15-25(16-18-26)24-13-11-23(22-27)12-14-24/h6,11-18H,1,7-10,19-21H2,2-5H3.
What are the key properties of 4-[4-[5-[[but-3-enyl(dimethyl)silyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile?
4-[4-[5-[[but-3-enyl(dimethyl)silyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile has a molecular weight of 451.76 g/mol, XLogP of 7.78, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[but-3-enyl(dimethyl)silyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile is sourced from PubChem (CID 101341578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).