4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile

C30H39N — CID 15131486

IUPAC4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile
SMILESCCCC1CCC(C2CCC(CCc3ccc(-c4ccc(C#N)cc4)cc3)CC2)CC1
InChIInChI=1S/C30H39N/c1-2-3-23-6-14-27(15-7-23)28-16-8-24(9-17-28)4-5-25-10-18-29(19-11-25)30-20-12-26(22-31)13-21-30/h10-13,18-21,23-24,27-28H,2-9,14-17H2,1H3
InChIKeyAVTRYIWBSWEMAU-UHFFFAOYSA-N
MW413.65 g/mol
LogP8.57
Rot. Bonds7

About 4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile

4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile (PubChem CID 15131486) has the molecular formula C30H39N and a molecular weight of 413.65 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile
PubChem CID15131486
Molecular FormulaC30H39N
Molecular Weight413.65 g/mol
Exact Mass413.31
IUPAC Name4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile
SMILESCCCC1CCC(C2CCC(CCc3ccc(-c4ccc(C#N)cc4)cc3)CC2)CC1
InChIInChI=1S/C30H39N/c1-2-3-23-6-14-27(15-7-23)28-16-8-24(9-17-28)4-5-25-10-18-29(19-11-25)30-20-12-26(22-31)13-21-30/h10-13,18-21,23-24,27-28H,2-9,14-17H2,1H3
InChIKeyAVTRYIWBSWEMAU-UHFFFAOYSA-N
XLogP8.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.65
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729
4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzonitrile
CID 67894424
4-[(Z)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-2-enyl]benzonitrile
CID 67680855
2-[4-(4-propylcyclohexyl)cyclohexyl]ethylbenzene
CID 22157204
1-methyl-4-[4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene
CID 21136661
4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 70383381
1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-phenylbenzene;yttrium
CID 59931239
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[4-(fluoromethyl)phenyl]benzene
CID 21265275
4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile
CID 57157511
4-[4-[2-[1-[4-(3-methylbutyl)cyclohexyl]silinan-4-yl]ethyl]phenyl]benzonitrile
CID 54148514

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile (CID 15131486) is 4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile is CCCC1CCC(C2CCC(CCc3ccc(-c4ccc(C#N)cc4)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile?
The InChIKey is AVTRYIWBSWEMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N/c1-2-3-23-6-14-27(15-7-23)28-16-8-24(9-17-28)4-5-25-10-18-29(19-11-25)30-20-12-26(22-31)13-21-30/h10-13,18-21,23-24,27-28H,2-9,14-17H2,1H3.
What are the key properties of 4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile?
4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile has a molecular weight of 413.65 g/mol, XLogP of 8.57, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile is sourced from PubChem (CID 15131486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).