4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile

C41H48N2O2 — CID 102120024

IUPAC4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile
SMILESCCCCCCc1ccc(/N=C/c2ccc(OCCCCCCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H48N2O2/c1-2-3-4-10-13-34-16-24-39(25-17-34)43-33-36-18-26-40(27-19-36)44-30-11-8-6-5-7-9-12-31-45-41-28-22-38(23-29-41)37-20-14-35(32-42)15-21-37/h14-29,33H,2-13,30-31H2,1H3/b43-33+
InChIKeySCLIQRHKAUYSCS-FXLOMAGBSA-N
MW600.85 g/mol
LogP11.29
Rot. Bonds20

About 4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile

4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile (PubChem CID 102120024) has the molecular formula C41H48N2O2 and a molecular weight of 600.85 g/mol. Its IUPAC name is 4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile
PubChem CID102120024
Molecular FormulaC41H48N2O2
Molecular Weight600.85 g/mol
Exact Mass600.37
IUPAC Name4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile
SMILESCCCCCCc1ccc(/N=C/c2ccc(OCCCCCCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H48N2O2/c1-2-3-4-10-13-34-16-24-39(25-17-34)43-33-36-18-26-40(27-19-36)44-30-11-8-6-5-7-9-12-31-45-41-28-22-38(23-29-41)37-20-14-35(32-42)15-21-37/h14-29,33H,2-13,30-31H2,1H3/b43-33+
InChIKeySCLIQRHKAUYSCS-FXLOMAGBSA-N
XLogP11.29
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.85
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-decylphenyl)iminomethyl]benzonitrile
CID 21396735
1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine
CID 101084662
N-(4-decylphenyl)-1-(4-pentadecoxyphenyl)methanimine
CID 101243686
1-(4-hexoxyphenyl)-N-(4-nonylphenyl)methanimine
CID 2753464
4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile
CID 100997509
4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile
CID 169302425
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
[4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate
CID 4623457
1-(4-ethoxyphenyl)-N-(4-hexadecylphenyl)methanimine
CID 86093718
1-(4-ethoxyphenyl)-N-(4-hexylphenyl)methanimine
CID 4065401
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
N-(4-ethylphenyl)-1-(4-hexadecoxyphenyl)methanimine
CID 2753474

Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile (CID 102120024) is 4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile is CCCCCCc1ccc(/N=C/c2ccc(OCCCCCCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile?
The InChIKey is SCLIQRHKAUYSCS-FXLOMAGBSA-N. The full InChI is InChI=1S/C41H48N2O2/c1-2-3-4-10-13-34-16-24-39(25-17-34)43-33-36-18-26-40(27-19-36)44-30-11-8-6-5-7-9-12-31-45-41-28-22-38(23-29-41)37-20-14-35(32-42)15-21-37/h14-29,33H,2-13,30-31H2,1H3/b43-33+.
What are the key properties of 4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile?
4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile has a molecular weight of 600.85 g/mol, XLogP of 11.29, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile is sourced from PubChem (CID 102120024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).