5-propyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]benzonitrile

C29H35N — CID 139761978

IUPAC5-propyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]benzonitrile
SMILESCCCc1ccc(C#Cc2ccc(CCC3CCC(CCC)CC3)cc2)c(C#N)c1
InChIInChI=1S/C29H35N/c1-3-5-23-7-9-24(10-8-23)11-12-25-13-15-26(16-14-25)17-19-28-20-18-27(6-4-2)21-29(28)22-30/h13-16,18,20-21,23-24H,3-12H2,1-2H3
InChIKeyMXRHQWRRTUQOBH-UHFFFAOYSA-N
MW397.61 g/mol
LogP7.45
Rot. Bonds7

About 5-propyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]benzonitrile

5-propyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]benzonitrile (PubChem CID 139761978) has the molecular formula C29H35N and a molecular weight of 397.61 g/mol. Its IUPAC name is 5-propyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name5-propyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]benzonitrile
PubChem CID139761978
Molecular FormulaC29H35N
Molecular Weight397.61 g/mol
Exact Mass397.28
IUPAC Name5-propyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]benzonitrile
SMILESCCCc1ccc(C#Cc2ccc(CCC3CCC(CCC)CC3)cc2)c(C#N)c1
InChIInChI=1S/C29H35N/c1-3-5-23-7-9-24(10-8-23)11-12-25-13-15-26(16-14-25)17-19-28-20-18-27(6-4-2)21-29(28)22-30/h13-16,18,20-21,23-24H,3-12H2,1-2H3
InChIKeyMXRHQWRRTUQOBH-UHFFFAOYSA-N
XLogP7.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.61
LogP ≤ 57.45
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

2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene
CID 14365889
4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile
CID 15131486
4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzonitrile
CID 67894424
1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876314
6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876482
2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876531
1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-propylcyclohexyl)ethyl]naphthalene
CID 139876962
2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]-1-[2-(4-methylphenyl)ethynyl]benzene
CID 21136689
4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139807569
4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 54294239
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 14439252
2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene
CID 139876591

Frequently Asked Questions

What is the IUPAC name of 5-propyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]benzonitrile?
The IUPAC name of 5-propyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]benzonitrile (CID 139761978) is 5-propyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]benzonitrile.
What is the SMILES notation for 5-propyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]benzonitrile?
The canonical SMILES for 5-propyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]benzonitrile is CCCc1ccc(C#Cc2ccc(CCC3CCC(CCC)CC3)cc2)c(C#N)c1.
What is the InChIKey of 5-propyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]benzonitrile?
The InChIKey is MXRHQWRRTUQOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N/c1-3-5-23-7-9-24(10-8-23)11-12-25-13-15-26(16-14-25)17-19-28-20-18-27(6-4-2)21-29(28)22-30/h13-16,18,20-21,23-24H,3-12H2,1-2H3.
What are the key properties of 5-propyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]benzonitrile?
5-propyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]benzonitrile has a molecular weight of 397.61 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]benzonitrile is sourced from PubChem (CID 139761978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).