4-[4-(7-triethylsilylheptyl)phenyl]benzonitrile

C26H37NSi — CID 139630757

IUPAC4-[4-(7-triethylsilylheptyl)phenyl]benzonitrile
SMILESCC[Si](CC)(CC)CCCCCCCc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H37NSi/c1-4-28(5-2,6-3)21-11-9-7-8-10-12-23-13-17-25(18-14-23)26-19-15-24(22-27)16-20-26/h13-20H,4-12,21H2,1-3H3
InChIKeyVSTJVUMIRWVUDT-UHFFFAOYSA-N
MW391.68 g/mol
LogP8.23
Rot. Bonds12

About 4-[4-(7-triethylsilylheptyl)phenyl]benzonitrile

4-[4-(7-triethylsilylheptyl)phenyl]benzonitrile (PubChem CID 139630757) has the molecular formula C26H37NSi and a molecular weight of 391.68 g/mol. Its IUPAC name is 4-[4-(7-triethylsilylheptyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(7-triethylsilylheptyl)phenyl]benzonitrile
PubChem CID139630757
Molecular FormulaC26H37NSi
Molecular Weight391.68 g/mol
Exact Mass391.27
IUPAC Name4-[4-(7-triethylsilylheptyl)phenyl]benzonitrile
SMILESCC[Si](CC)(CC)CCCCCCCc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H37NSi/c1-4-28(5-2,6-3)21-11-9-7-8-10-12-23-13-17-25(18-14-23)26-19-15-24(22-27)16-20-26/h13-20H,4-12,21H2,1-3H3
InChIKeyVSTJVUMIRWVUDT-UHFFFAOYSA-N
XLogP8.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.68
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(5-phenylpentyl)phenyl]benzonitrile
CID 101022686
4-heptylbenzonitrile
CID 575863
4-[4-[6-[[6-[4-(4-cyanophenyl)phenyl]hexyl-[6-[4-(4-cyanophenyl)phenyl]hexyl-[6-[4-(4-cyanophenyl)phenyl]hexyl-[6-[4-(4-cyanophenyl)phenyl]hexyl-[2-hydroxyethyl(dimethyl)silyl]oxy-methylsilyl]oxy-methylsilyl]oxy-methylsilyl]oxy-methylsilyl]oxy-[2-hydroxyethyl(dimethyl)silyl]oxy-methylsilyl]hexyl]phenyl]benzonitrile
CID 101053859
4-(8-phenyloctyl)benzonitrile
CID 21257462
4-(6-nonylnaphthalen-2-yl)benzonitrile
CID 631985
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
4-[2-(4-cyanophenyl)-4,8-bis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzonitrile
CID 134923955
4-[4-[3-(2-ethoxyethoxy)propyl]phenyl]benzonitrile
CID 143637420
4-[4-[2-[but-1-enyl(diethyl)silyl]ethyl]phenyl]benzonitrile
CID 139630644
4-(5-aminopentyl)benzonitrile
CID 19004238
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392
4-[4-[2-[[[[[ethyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]ethyl]phenyl]benzonitrile
CID 139630753

Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-triethylsilylheptyl)phenyl]benzonitrile?
The IUPAC name of 4-[4-(7-triethylsilylheptyl)phenyl]benzonitrile (CID 139630757) is 4-[4-(7-triethylsilylheptyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(7-triethylsilylheptyl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(7-triethylsilylheptyl)phenyl]benzonitrile is CC[Si](CC)(CC)CCCCCCCc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-(7-triethylsilylheptyl)phenyl]benzonitrile?
The InChIKey is VSTJVUMIRWVUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NSi/c1-4-28(5-2,6-3)21-11-9-7-8-10-12-23-13-17-25(18-14-23)26-19-15-24(22-27)16-20-26/h13-20H,4-12,21H2,1-3H3.
What are the key properties of 4-[4-(7-triethylsilylheptyl)phenyl]benzonitrile?
4-[4-(7-triethylsilylheptyl)phenyl]benzonitrile has a molecular weight of 391.68 g/mol, XLogP of 8.23, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-triethylsilylheptyl)phenyl]benzonitrile is sourced from PubChem (CID 139630757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).