4-[4-[[[[hexyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]phenyl]benzonitrile

C27H45NO3Si4 — CID 139630672

IUPAC4-[4-[[[[hexyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]phenyl]benzonitrile
SMILESCCCCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H45NO3Si4/c1-10-11-12-13-22-32(2,3)29-34(6,7)31-35(8,9)30-33(4,5)27-20-18-26(19-21-27)25-16-14-24(23-28)15-17-25/h14-21H,10-13,22H2,1-9H3
InChIKeyLDXMHHJOAHGVJH-UHFFFAOYSA-N
MW544.01 g/mol
LogP7.88
Rot. Bonds13

About 4-[4-[[[[hexyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]phenyl]benzonitrile

4-[4-[[[[hexyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]phenyl]benzonitrile (PubChem CID 139630672) has the molecular formula C27H45NO3Si4 and a molecular weight of 544.01 g/mol. Its IUPAC name is 4-[4-[[[[hexyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[[[hexyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]phenyl]benzonitrile
PubChem CID139630672
Molecular FormulaC27H45NO3Si4
Molecular Weight544.01 g/mol
Exact Mass543.25
IUPAC Name4-[4-[[[[hexyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]phenyl]benzonitrile
SMILESCCCCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H45NO3Si4/c1-10-11-12-13-22-32(2,3)29-34(6,7)31-35(8,9)30-33(4,5)27-20-18-26(19-21-27)25-16-14-24(23-28)15-17-25/h14-21H,10-13,22H2,1-9H3
InChIKeyLDXMHHJOAHGVJH-UHFFFAOYSA-N
XLogP7.88
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.01
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[[hexyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[[[[hexyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]phenyl]benzonitrile (CID 139630672) is 4-[4-[[[[hexyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[[[[hexyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[[[[hexyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]phenyl]benzonitrile is CCCCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-[[[[hexyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]phenyl]benzonitrile?
The InChIKey is LDXMHHJOAHGVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO3Si4/c1-10-11-12-13-22-32(2,3)29-34(6,7)31-35(8,9)30-33(4,5)27-20-18-26(19-21-27)25-16-14-24(23-28)15-17-25/h14-21H,10-13,22H2,1-9H3.
What are the key properties of 4-[4-[[[[hexyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]phenyl]benzonitrile?
4-[4-[[[[hexyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]phenyl]benzonitrile has a molecular weight of 544.01 g/mol, XLogP of 7.88, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[[hexyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]phenyl]benzonitrile is sourced from PubChem (CID 139630672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).