4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile

C52H64N2O — CID 70529932

IUPAC4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile
SMILESCCCCCCC1CCC(c2ccc(C(OC(c3ccc(C#N)cc3)c3ccc(C4CCC(CCCCCC)CC4)cc3)c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C52H64N2O/c1-3-5-7-9-11-39-13-21-43(22-14-39)45-29-33-49(34-30-45)51(47-25-17-41(37-53)18-26-47)55-52(48-27-19-42(38-54)20-28-48)50-35-31-46(32-36-50)44-23-15-40(16-24-44)12-10-8-6-4-2/h17-20,25-36,39-40,43-44,51-52H,3-16,21-24H2,1-2H3
InChIKeyLUSLKQQMRBSFGP-UHFFFAOYSA-N
MW733.10 g/mol
LogP14.81
Rot. Bonds18

About 4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile

4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile (PubChem CID 70529932) has the molecular formula C52H64N2O and a molecular weight of 733.10 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile
PubChem CID70529932
Molecular FormulaC52H64N2O
Molecular Weight733.10 g/mol
Exact Mass732.50
IUPAC Name4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile
SMILESCCCCCCC1CCC(c2ccc(C(OC(c3ccc(C#N)cc3)c3ccc(C4CCC(CCCCCC)CC4)cc3)c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C52H64N2O/c1-3-5-7-9-11-39-13-21-43(22-14-39)45-29-33-49(34-30-45)51(47-25-17-41(37-53)18-26-47)55-52(48-27-19-42(38-54)20-28-48)50-35-31-46(32-36-50)44-23-15-40(16-24-44)12-10-8-6-4-2/h17-20,25-36,39-40,43-44,51-52H,3-16,21-24H2,1-2H3
InChIKeyLUSLKQQMRBSFGP-UHFFFAOYSA-N
XLogP14.81
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.10
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile with MolForge

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Related Compounds

4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67707796
4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837189
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile
CID 139631031
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile
CID 19739052
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile?
The IUPAC name of 4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile (CID 70529932) is 4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile?
The canonical SMILES for 4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile is CCCCCCC1CCC(c2ccc(C(OC(c3ccc(C#N)cc3)c3ccc(C4CCC(CCCCCC)CC4)cc3)c3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of 4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile?
The InChIKey is LUSLKQQMRBSFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64N2O/c1-3-5-7-9-11-39-13-21-43(22-14-39)45-29-33-49(34-30-45)51(47-25-17-41(37-53)18-26-47)55-52(48-27-19-42(38-54)20-28-48)50-35-31-46(32-36-50)44-23-15-40(16-24-44)12-10-8-6-4-2/h17-20,25-36,39-40,43-44,51-52H,3-16,21-24H2,1-2H3.
What are the key properties of 4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile?
4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile has a molecular weight of 733.10 g/mol, XLogP of 14.81, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile is sourced from PubChem (CID 70529932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).