4-[4-[[4-(4-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile

C26H16N2O2S2 — CID 87179348

IUPAC4-[4-[[4-(4-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(SSc3ccc(Oc4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H16N2O2S2/c27-17-19-1-5-21(6-2-19)29-23-9-13-25(14-10-23)31-32-26-15-11-24(12-16-26)30-22-7-3-20(18-28)4-8-22/h1-16H
InChIKeyFEVRERHJCMEERC-UHFFFAOYSA-N
MW452.56 g/mol
LogP7.81
Rot. Bonds7

About 4-[4-[[4-(4-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile

4-[4-[[4-(4-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile (PubChem CID 87179348) has the molecular formula C26H16N2O2S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-[4-[[4-(4-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-[[4-(4-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile
PubChem CID87179348
Molecular FormulaC26H16N2O2S2
Molecular Weight452.56 g/mol
Exact Mass452.07
IUPAC Name4-[4-[[4-(4-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(SSc3ccc(Oc4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H16N2O2S2/c27-17-19-1-5-21(6-2-19)29-23-9-13-25(14-10-23)31-32-26-15-11-24(12-16-26)30-22-7-3-20(18-28)4-8-22/h1-16H
InChIKeyFEVRERHJCMEERC-UHFFFAOYSA-N
XLogP7.81
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[[4-(4-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile?
The IUPAC name of 4-[4-[[4-(4-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile (CID 87179348) is 4-[4-[[4-(4-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-[[4-(4-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile?
The canonical SMILES for 4-[4-[[4-(4-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile is N#Cc1ccc(Oc2ccc(SSc3ccc(Oc4ccc(C#N)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[[4-(4-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile?
The InChIKey is FEVRERHJCMEERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O2S2/c27-17-19-1-5-21(6-2-19)29-23-9-13-25(14-10-23)31-32-26-15-11-24(12-16-26)30-22-7-3-20(18-28)4-8-22/h1-16H.
What are the key properties of 4-[4-[[4-(4-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile?
4-[4-[[4-(4-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile has a molecular weight of 452.56 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile is sourced from PubChem (CID 87179348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).