4-(8-phenyloctyl)benzonitrile

C21H25N — CID 21257462

IUPAC4-(8-phenyloctyl)benzonitrile
SMILESN#Cc1ccc(CCCCCCCCc2ccccc2)cc1
InChIInChI=1S/C21H25N/c22-18-21-16-14-20(15-17-21)13-7-4-2-1-3-6-10-19-11-8-5-9-12-19/h5,8-9,11-12,14-17H,1-4,6-7,10,13H2
InChIKeyPURWAFJAFUPYDW-UHFFFAOYSA-N
MW291.44 g/mol
LogP5.68
Rot. Bonds9

About 4-(8-phenyloctyl)benzonitrile

4-(8-phenyloctyl)benzonitrile (PubChem CID 21257462) has the molecular formula C21H25N and a molecular weight of 291.44 g/mol. Its IUPAC name is 4-(8-phenyloctyl)benzonitrile.

Molecular Properties

Compound Name4-(8-phenyloctyl)benzonitrile
PubChem CID21257462
Molecular FormulaC21H25N
Molecular Weight291.44 g/mol
Exact Mass291.20
IUPAC Name4-(8-phenyloctyl)benzonitrile
SMILESN#Cc1ccc(CCCCCCCCc2ccccc2)cc1
InChIInChI=1S/C21H25N/c22-18-21-16-14-20(15-17-21)13-7-4-2-1-3-6-10-19-11-8-5-9-12-19/h5,8-9,11-12,14-17H,1-4,6-7,10,13H2
InChIKeyPURWAFJAFUPYDW-UHFFFAOYSA-N
XLogP5.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.44
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(5-phenylpentyl)phenyl]benzonitrile
CID 101022686
4-heptylbenzonitrile
CID 575863
4-(5-aminopentyl)benzonitrile
CID 19004238
4-(3-phenylpropylsulfonylmethyl)benzonitrile
CID 82178242
4-(3-cyanopropyl)benzonitrile
CID 83927462
4-phenylbutylbenzene
CID 141301927
6-(4-cyanophenyl)hexane-1-sulfinate
CID 57090297
4-(2-phenylethoxymethyl)benzonitrile
CID 43128153
4-hex-5-enylbenzonitrile
CID 582246
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
hafnium;4-phenylbutylbenzene
CID 175889972
1,4-bis(3-phenylpropyl)benzene
CID 59467322

Frequently Asked Questions

What is the IUPAC name of 4-(8-phenyloctyl)benzonitrile?
The IUPAC name of 4-(8-phenyloctyl)benzonitrile (CID 21257462) is 4-(8-phenyloctyl)benzonitrile.
What is the SMILES notation for 4-(8-phenyloctyl)benzonitrile?
The canonical SMILES for 4-(8-phenyloctyl)benzonitrile is N#Cc1ccc(CCCCCCCCc2ccccc2)cc1.
What is the InChIKey of 4-(8-phenyloctyl)benzonitrile?
The InChIKey is PURWAFJAFUPYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N/c22-18-21-16-14-20(15-17-21)13-7-4-2-1-3-6-10-19-11-8-5-9-12-19/h5,8-9,11-12,14-17H,1-4,6-7,10,13H2.
What are the key properties of 4-(8-phenyloctyl)benzonitrile?
4-(8-phenyloctyl)benzonitrile has a molecular weight of 291.44 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-phenyloctyl)benzonitrile is sourced from PubChem (CID 21257462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).