4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile

C31H39N — CID 19984362

IUPAC4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
SMILESCCCCCCCCCCC1CCC(C#Cc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C31H39N/c1-2-3-4-5-6-7-8-9-10-26-11-13-27(14-12-26)15-16-28-17-21-30(22-18-28)31-23-19-29(25-32)20-24-31/h17-24,26-27H,2-14H2,1H3
InChIKeySUSZGCOAVAPIRS-UHFFFAOYSA-N
MW425.66 g/mol
LogP8.91
Rot. Bonds10

About 4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile

4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile (PubChem CID 19984362) has the molecular formula C31H39N and a molecular weight of 425.66 g/mol. Its IUPAC name is 4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
PubChem CID19984362
Molecular FormulaC31H39N
Molecular Weight425.66 g/mol
Exact Mass425.31
IUPAC Name4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
SMILESCCCCCCCCCCC1CCC(C#Cc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C31H39N/c1-2-3-4-5-6-7-8-9-10-26-11-13-27(14-12-26)15-16-28-17-21-30(22-18-28)31-23-19-29(25-32)20-24-31/h17-24,26-27H,2-14H2,1H3
InChIKeySUSZGCOAVAPIRS-UHFFFAOYSA-N
XLogP8.91
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.66
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 70383381
1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene
CID 19984769
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene
CID 19984313
1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983999
1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene
CID 57314707
2-(4-fluorophenyl)-5-[2-(4-hexylcyclohexyl)ethynyl]pyridine
CID 19386310
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile
CID 139708880
[2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217972
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729
2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene
CID 19984662

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile (CID 19984362) is 4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile is CCCCCCCCCCC1CCC(C#Cc2ccc(-c3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of 4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile?
The InChIKey is SUSZGCOAVAPIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N/c1-2-3-4-5-6-7-8-9-10-26-11-13-27(14-12-26)15-16-28-17-21-30(22-18-28)31-23-19-29(25-32)20-24-31/h17-24,26-27H,2-14H2,1H3.
What are the key properties of 4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile?
4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile has a molecular weight of 425.66 g/mol, XLogP of 8.91, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile is sourced from PubChem (CID 19984362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).