2-chloro-4-[2-(4-undecyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile

C32H42ClN — CID 19849361

IUPAC2-chloro-4-[2-(4-undecyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile
SMILESCCCCCCCCCCCC12CCC(c3ccccc3-c3ccc(C#N)c(Cl)c3)(CC1)CC2
InChIInChI=1S/C32H42ClN/c1-2-3-4-5-6-7-8-9-12-17-31-18-21-32(22-19-31,23-20-31)29-14-11-10-13-28(29)26-15-16-27(25-34)30(33)24-26/h10-11,13-16,24H,2-9,12,17-23H2,1H3
InChIKeyFJWXGASZYZTWMX-UHFFFAOYSA-N
MW476.15 g/mol
LogP10.39
Rot. Bonds12

About 2-chloro-4-[2-(4-undecyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile

2-chloro-4-[2-(4-undecyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile (PubChem CID 19849361) has the molecular formula C32H42ClN and a molecular weight of 476.15 g/mol. Its IUPAC name is 2-chloro-4-[2-(4-undecyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-(4-undecyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile
PubChem CID19849361
Molecular FormulaC32H42ClN
Molecular Weight476.15 g/mol
Exact Mass475.30
IUPAC Name2-chloro-4-[2-(4-undecyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile
SMILESCCCCCCCCCCCC12CCC(c3ccccc3-c3ccc(C#N)c(Cl)c3)(CC1)CC2
InChIInChI=1S/C32H42ClN/c1-2-3-4-5-6-7-8-9-12-17-31-18-21-32(22-19-31,23-20-31)29-14-11-10-13-28(29)26-15-16-27(25-34)30(33)24-26/h10-11,13-16,24H,2-9,12,17-23H2,1H3
InChIKeyFJWXGASZYZTWMX-UHFFFAOYSA-N
XLogP10.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.15
LogP ≤ 510.39
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

2-fluoro-4-[2-(4-hexyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile
CID 19849343
2-fluoro-4-[2-(4-nonyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile
CID 19849368
2-fluoro-4-(4-nonyl-1-bicyclo[2.2.2]octanyl)benzonitrile
CID 19849379
2-(9,9-dihexylfluoren-2-yl)benzene-1,4-dicarbonitrile
CID 101150013
1-[3-(4-ethylphenyl)-2-fluorophenyl]-4-pentylbicyclo[2.2.2]octane
CID 54378638
2-chloro-4-(2-fluorophenyl)benzonitrile
CID 46314397
2-(7-hexyl-7-methyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl)benzonitrile
CID 70520636
2-chloro-4-decoxybenzonitrile
CID 102724082
1-(4-methylphenyl)-4-pentylbicyclo[2.2.2]octane
CID 86138928
2-chloro-4-(pentylamino)benzonitrile
CID 43168369
4-(2-chloro-3-ethylphenyl)-2-fluorobenzonitrile;3-methyl-3-pentylpiperidine
CID 171831579
9,9-didecylfluorene
CID 5135289

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(4-undecyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile?
The IUPAC name of 2-chloro-4-[2-(4-undecyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile (CID 19849361) is 2-chloro-4-[2-(4-undecyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[2-(4-undecyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile?
The canonical SMILES for 2-chloro-4-[2-(4-undecyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile is CCCCCCCCCCCC12CCC(c3ccccc3-c3ccc(C#N)c(Cl)c3)(CC1)CC2.
What is the InChIKey of 2-chloro-4-[2-(4-undecyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile?
The InChIKey is FJWXGASZYZTWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClN/c1-2-3-4-5-6-7-8-9-12-17-31-18-21-32(22-19-31,23-20-31)29-14-11-10-13-28(29)26-15-16-27(25-34)30(33)24-26/h10-11,13-16,24H,2-9,12,17-23H2,1H3.
What are the key properties of 2-chloro-4-[2-(4-undecyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile?
2-chloro-4-[2-(4-undecyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile has a molecular weight of 476.15 g/mol, XLogP of 10.39, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(4-undecyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile is sourced from PubChem (CID 19849361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).