4-[(E)-2-[4-[2-[1-[2-[2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-N-ethylanilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl-ethylamino]phenyl]ethenyl]benzonitrile

C58H50N4O2 — CID 101494496

IUPAC4-[(E)-2-[4-[2-[1-[2-[2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-N-ethylanilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl-ethylamino]phenyl]ethenyl]benzonitrile
SMILESCCN(CCOc1ccc2ccccc2c1-c1c(OCCN(CC)c2ccc(/C=C/c3ccc(C#N)cc3)cc2)ccc2ccccc12)c1ccc(/C=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C58H50N4O2/c1-3-61(51-31-25-45(26-32-51)15-13-43-17-21-47(41-59)22-18-43)37-39-63-55-35-29-49-9-5-7-11-53(49)57(55)58-54-12-8-6-10-50(54)30-36-56(58)64-40-38-62(4-2)52-33-27-46(28-34-52)16-14-44-19-23-48(42-60)24-20-44/h5-36H,3-4,37-40H2,1-2H3/b15-13+,16-14+
InChIKeyFIAJBXWLGSZAGX-WXUKJITCSA-N
MW835.06 g/mol
LogP13.55
Rot. Bonds17

About 4-[(E)-2-[4-[2-[1-[2-[2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-N-ethylanilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl-ethylamino]phenyl]ethenyl]benzonitrile

4-[(E)-2-[4-[2-[1-[2-[2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-N-ethylanilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl-ethylamino]phenyl]ethenyl]benzonitrile (PubChem CID 101494496) has the molecular formula C58H50N4O2 and a molecular weight of 835.06 g/mol. Its IUPAC name is 4-[(E)-2-[4-[2-[1-[2-[2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-N-ethylanilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl-ethylamino]phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-[4-[2-[1-[2-[2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-N-ethylanilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl-ethylamino]phenyl]ethenyl]benzonitrile
PubChem CID101494496
Molecular FormulaC58H50N4O2
Molecular Weight835.06 g/mol
Exact Mass834.39
IUPAC Name4-[(E)-2-[4-[2-[1-[2-[2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-N-ethylanilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl-ethylamino]phenyl]ethenyl]benzonitrile
SMILESCCN(CCOc1ccc2ccccc2c1-c1c(OCCN(CC)c2ccc(/C=C/c3ccc(C#N)cc3)cc2)ccc2ccccc12)c1ccc(/C=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C58H50N4O2/c1-3-61(51-31-25-45(26-32-51)15-13-43-17-21-47(41-59)22-18-43)37-39-63-55-35-29-49-9-5-7-11-53(49)57(55)58-54-12-8-6-10-50(54)30-36-56(58)64-40-38-62(4-2)52-33-27-46(28-34-52)16-14-44-19-23-48(42-60)24-20-44/h5-36H,3-4,37-40H2,1-2H3/b15-13+,16-14+
InChIKeyFIAJBXWLGSZAGX-WXUKJITCSA-N
XLogP13.55
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.06
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[(E)-2-[4-[2-[1-[2-[2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-N-ethylanilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl-ethylamino]phenyl]ethenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[2-[1-[2-[2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-N-ethylanilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl-ethylamino]phenyl]ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-[4-[2-[1-[2-[2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-N-ethylanilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl-ethylamino]phenyl]ethenyl]benzonitrile (CID 101494496) is 4-[(E)-2-[4-[2-[1-[2-[2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-N-ethylanilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl-ethylamino]phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-[4-[2-[1-[2-[2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-N-ethylanilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl-ethylamino]phenyl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-[4-[2-[1-[2-[2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-N-ethylanilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl-ethylamino]phenyl]ethenyl]benzonitrile is CCN(CCOc1ccc2ccccc2c1-c1c(OCCN(CC)c2ccc(/C=C/c3ccc(C#N)cc3)cc2)ccc2ccccc12)c1ccc(/C=C/c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-[2-[1-[2-[2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-N-ethylanilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl-ethylamino]phenyl]ethenyl]benzonitrile?
The InChIKey is FIAJBXWLGSZAGX-WXUKJITCSA-N. The full InChI is InChI=1S/C58H50N4O2/c1-3-61(51-31-25-45(26-32-51)15-13-43-17-21-47(41-59)22-18-43)37-39-63-55-35-29-49-9-5-7-11-53(49)57(55)58-54-12-8-6-10-50(54)30-36-56(58)64-40-38-62(4-2)52-33-27-46(28-34-52)16-14-44-19-23-48(42-60)24-20-44/h5-36H,3-4,37-40H2,1-2H3/b15-13+,16-14+.
What are the key properties of 4-[(E)-2-[4-[2-[1-[2-[2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-N-ethylanilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl-ethylamino]phenyl]ethenyl]benzonitrile?
4-[(E)-2-[4-[2-[1-[2-[2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-N-ethylanilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl-ethylamino]phenyl]ethenyl]benzonitrile has a molecular weight of 835.06 g/mol, XLogP of 13.55, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[2-[1-[2-[2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-N-ethylanilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl-ethylamino]phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 101494496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).