5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-ethylbenzonitrile

C27H31N — CID 139761980

IUPAC5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-ethylbenzonitrile
SMILESCCCCC1CCC(c2ccc(C#Cc3ccc(CC)c(C#N)c3)cc2)CC1
InChIInChI=1S/C27H31N/c1-3-5-6-21-9-15-25(16-10-21)26-17-11-22(12-18-26)7-8-23-13-14-24(4-2)27(19-23)20-28/h11-14,17-19,21,25H,3-6,9-10,15-16H2,1-2H3
InChIKeyWRTGVTGBIVDJEB-UHFFFAOYSA-N
MW369.55 g/mol
LogP6.98
Rot. Bonds5

About 5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-ethylbenzonitrile

5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-ethylbenzonitrile (PubChem CID 139761980) has the molecular formula C27H31N and a molecular weight of 369.55 g/mol. Its IUPAC name is 5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-ethylbenzonitrile.

Molecular Properties

Compound Name5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-ethylbenzonitrile
PubChem CID139761980
Molecular FormulaC27H31N
Molecular Weight369.55 g/mol
Exact Mass369.25
IUPAC Name5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-ethylbenzonitrile
SMILESCCCCC1CCC(c2ccc(C#Cc3ccc(CC)c(C#N)c3)cc2)CC1
InChIInChI=1S/C27H31N/c1-3-5-6-21-9-15-25(16-10-21)26-17-11-22(12-18-26)7-8-23-13-14-24(4-2)27(19-23)20-28/h11-14,17-19,21,25H,3-6,9-10,15-16H2,1-2H3
InChIKeyWRTGVTGBIVDJEB-UHFFFAOYSA-N
XLogP6.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 23391128
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1,3-diiodo-2-methylbenzene
CID 174352338
1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 175911165
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
2-bromo-4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1-ethoxybenzene
CID 139762044
5-(4-pentylcyclohexyl)-2-[2-(4-pentylphenyl)ethyl]benzonitrile
CID 18646809
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 22089477
5-butoxy-2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]benzonitrile
CID 139762011

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-ethylbenzonitrile?
The IUPAC name of 5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-ethylbenzonitrile (CID 139761980) is 5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-ethylbenzonitrile.
What is the SMILES notation for 5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-ethylbenzonitrile?
The canonical SMILES for 5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-ethylbenzonitrile is CCCCC1CCC(c2ccc(C#Cc3ccc(CC)c(C#N)c3)cc2)CC1.
What is the InChIKey of 5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-ethylbenzonitrile?
The InChIKey is WRTGVTGBIVDJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N/c1-3-5-6-21-9-15-25(16-10-21)26-17-11-22(12-18-26)7-8-23-13-14-24(4-2)27(19-23)20-28/h11-14,17-19,21,25H,3-6,9-10,15-16H2,1-2H3.
What are the key properties of 5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-ethylbenzonitrile?
5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-ethylbenzonitrile has a molecular weight of 369.55 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-ethylbenzonitrile is sourced from PubChem (CID 139761980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).