4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzonitrile

C28H29N — CID 21052969

IUPAC4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzonitrile
SMILESCC(CC1CCC(c2ccc(-c3ccc(C#N)cc3)cc2)CC1)c1ccccc1
InChIInChI=1S/C28H29N/c1-21(24-5-3-2-4-6-24)19-22-7-11-25(12-8-22)27-15-17-28(18-16-27)26-13-9-23(20-29)10-14-26/h2-6,9-10,13-18,21-22,25H,7-8,11-12,19H2,1H3
InChIKeyZYSRVZAAOWSPGG-UHFFFAOYSA-N
MW379.55 g/mol
LogP7.69
Rot. Bonds5

About 4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzonitrile

4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzonitrile (PubChem CID 21052969) has the molecular formula C28H29N and a molecular weight of 379.55 g/mol. Its IUPAC name is 4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzonitrile
PubChem CID21052969
Molecular FormulaC28H29N
Molecular Weight379.55 g/mol
Exact Mass379.23
IUPAC Name4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzonitrile
SMILESCC(CC1CCC(c2ccc(-c3ccc(C#N)cc3)cc2)CC1)c1ccccc1
InChIInChI=1S/C28H29N/c1-21(24-5-3-2-4-6-24)19-22-7-11-25(12-8-22)27-15-17-28(18-16-27)26-13-9-23(20-29)10-14-26/h2-6,9-10,13-18,21-22,25H,7-8,11-12,19H2,1H3
InChIKeyZYSRVZAAOWSPGG-UHFFFAOYSA-N
XLogP7.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-fluoro-4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzene
CID 21052589
1-methyl-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzene
CID 163627062
(4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58699437
1-[(E)-pent-3-enyl]-4-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]benzene
CID 58698248
[(2S)-1-cyclopropylpropan-2-yl]benzene
CID 169109278
1-fluoro-4-[4-[4-(2-phenylpropyl)cyclohexyl]cyclohexyl]benzene
CID 21052652
1-chloro-4-[4-[4-[(2R)-2-phenylpropyl]cyclohexyl]cyclohexyl]benzene
CID 58698353
2,6-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]ethyl]benzonitrile
CID 58699182
2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 58699021
2-fluoro-4-[2-(4-fluorophenyl)ethyl]-1-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzene;2-fluoro-1-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]ethenyl]-4-[2-(4-propylphenyl)ethyl]benzene;4-[2-[3-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]ethyl]benzonitrile;2-fluoro-1-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]-4-[2-(4-propylphenyl)ethyl]benzene
CID 159266047
1-ethoxy-4-[4-[4-[(2R)-2-phenylpropyl]cyclohexyl]cyclohexyl]benzene
CID 58698888
2-fluoro-1-[2-[4-(4-fluorophenyl)phenyl]ethenyl]-4-[4-[(2R)-2-phenylpropyl]phenyl]benzene;2-fluoro-4-(4-fluorophenyl)-1-[2-[4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzene;2-fluoro-1-[2-[4-[4-[(2R)-2-phenylpropyl]cyclohexyl]phenyl]ethenyl]-4-(4-propylphenyl)benzene;2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]-1-[2-[4-(4-propylphenyl)phenyl]ethenyl]benzene;4-[3-fluoro-4-[2-[4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]benzonitrile;4-[4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]benzonitrile;2-fluoro-1-[2-[4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]-4-(4-propylphenyl)benzene;2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]-1-[2-[4-(4-propylphenyl)phenyl]ethenyl]benzene
CID 158295751

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzonitrile (CID 21052969) is 4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzonitrile is CC(CC1CCC(c2ccc(-c3ccc(C#N)cc3)cc2)CC1)c1ccccc1.
What is the InChIKey of 4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzonitrile?
The InChIKey is ZYSRVZAAOWSPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N/c1-21(24-5-3-2-4-6-24)19-22-7-11-25(12-8-22)27-15-17-28(18-16-27)26-13-9-23(20-29)10-14-26/h2-6,9-10,13-18,21-22,25H,7-8,11-12,19H2,1H3.
What are the key properties of 4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzonitrile?
4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzonitrile has a molecular weight of 379.55 g/mol, XLogP of 7.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzonitrile is sourced from PubChem (CID 21052969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).