4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile

C28H43N — CID 54171729

IUPAC4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
SMILESCCCCCCCC1CCC(C2CCC(CCc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C28H43N/c1-2-3-4-5-6-7-23-14-18-27(19-15-23)28-20-16-25(17-21-28)9-8-24-10-12-26(22-29)13-11-24/h10-13,23,25,27-28H,2-9,14-21H2,1H3
InChIKeyOVMUDTLAKBBNHO-UHFFFAOYSA-N
MW393.66 g/mol
LogP8.46
Rot. Bonds10

About 4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile

4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile (PubChem CID 54171729) has the molecular formula C28H43N and a molecular weight of 393.66 g/mol. Its IUPAC name is 4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
PubChem CID54171729
Molecular FormulaC28H43N
Molecular Weight393.66 g/mol
Exact Mass393.34
IUPAC Name4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
SMILESCCCCCCCC1CCC(C2CCC(CCc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C28H43N/c1-2-3-4-5-6-7-23-14-18-27(19-15-23)28-20-16-25(17-21-28)9-8-24-10-12-26(22-29)13-11-24/h10-13,23,25,27-28H,2-9,14-21H2,1H3
InChIKeyOVMUDTLAKBBNHO-UHFFFAOYSA-N
XLogP8.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.66
LogP ≤ 58.46
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-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 14439252
4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 22886911
4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile
CID 15131486
1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
1-chloro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54560708
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
CID 67894337
4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837189
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile
CID 19988290
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 67895957
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene
CID 19984313
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
CID 70404465

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile (CID 54171729) is 4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile is CCCCCCCC1CCC(C2CCC(CCc3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile?
The InChIKey is OVMUDTLAKBBNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N/c1-2-3-4-5-6-7-23-14-18-27(19-15-23)28-20-16-25(17-21-28)9-8-24-10-12-26(22-29)13-11-24/h10-13,23,25,27-28H,2-9,14-21H2,1H3.
What are the key properties of 4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile?
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile has a molecular weight of 393.66 g/mol, XLogP of 8.46, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile is sourced from PubChem (CID 54171729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).