4-[4-(4-Propylcyclohexyl)cyclohexyl]benzonitrile

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Basic information

CAS: 88639-41-2
Standard SMILES: CCCC1CCC(C2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIKey: WQJVIFBSXSFHDA-UHFFFAOYSA-N
Molecular formula: C22H31N
Average molar mass: 309.5 g/mol
Monoisotopic mass: 309.24564999

Names & identifiers

Preferred name: 4-[4-(4-Propylcyclohexyl)cyclohexyl]benzonitrile
IUPAC: 4-[4-(4-propylcyclohexyl)cyclohexyl]benzonitrile
English name: 4-[trans-4-(trans-4-Propylcyclohexyl) cyclohexyl]benzonitrile
Molecular formula: C22H31N
Molecular weight: 309.49

Names & synonyms

88639-41-24-[4-(4-propylcyclohexyl)cyclohexyl]benzonitrile3bcHCP1-(4-Cyanophenyl)-4-(4-propylcyclohexyl)-cyclohexaneSCHEMBL7509846SCHEMBL7902520SCHEMBL7902526SCHEMBL9498967DTXSID80338515WQJVIFBSXSFHDA-MUVNWNFZSA-N4-(4'-propyl-[1,1'-bi(cyclohexan)]-4-yl)benzonitrileBenzonitrile, 4-(4'-propyl[1,1'-bicyclohexyl]-4-yl)-

Show more names

4-(trans,trans-4-propyl-4-bicyclohexyl) benzonitriletrans-4-[4-(trans-4-Propylcyclohexyl)cyclohexyl]benzonitrile4-[trans-4-(trans-4-Propylcyclohexyl) cyclohexyl]benzonitrileBenzonitrile, 4-[(trans,trans)-4'-propyl[1,1'-bicyclohexyl]-4-yl]-

trans-1-p-cyanophenyl-4-(trans-4-propylcyclohexyl)-cyclohexanetrans-1-p-cyanophenyl-4-(trans-4-propyl-cyclohexyl)-cyclohexane3~4~-Propyl-2~1~,2~2~,2~3~,2~4~,2~5~,2~6~,3~1~,3~2~,3~3~,3~4~,3~5~,3~6~-dodecahydro[1~1~,2~1~:2~4~,3~1~-terphenyl]-1~4~-carbonitrile

Database identifiers

CAS: 88639-41-2
PubChem CID: 549580
DTXSID: DTXSID80338515
Nikkaji: J201.499H、J930.032E

Properties

Computed structural properties

XLogP: 8
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 23
Formal charge: 0
Complexity: 381

Experimental & physicochemical properties

Chemical ClassesLiquid Crystal (LCM) Monomers

Physicochemical properties

Boiling point: 441.5 · 441.5±24.0 °C(Predicted)
Density: 0.99 · 0.99±0.1 g/cm3(Predicted)

Related reactions

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Compound notes

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