5-[(E)-2-[4-[4-(dihexadecylamino)phenyl]phenyl]ethenyl]-2-nitrobenzonitrile

C53H79N3O2 — CID 67930547

IUPAC5-[(E)-2-[4-[4-(dihexadecylamino)phenyl]phenyl]ethenyl]-2-nitrobenzonitrile
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)c1ccc(-c2ccc(/C=C/c3ccc([N+](=O)[O-])c(C#N)c3)cc2)cc1
InChIInChI=1S/C53H79N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-43-55(44-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)52-40-38-50(39-41-52)49-36-33-47(34-37-49)31-32-48-35-42-53(56(57)58)51(45-48)46-54/h31-42,45H,3-30,43-44H2,1-2H3/b32-31+
InChIKeyLFMATJYEBROVAC-QNEJGDQOSA-N
MW790.23 g/mol
LogP17.07
Rot. Bonds35

About 5-[(E)-2-[4-[4-(dihexadecylamino)phenyl]phenyl]ethenyl]-2-nitrobenzonitrile

5-[(E)-2-[4-[4-(dihexadecylamino)phenyl]phenyl]ethenyl]-2-nitrobenzonitrile (PubChem CID 67930547) has the molecular formula C53H79N3O2 and a molecular weight of 790.23 g/mol. Its IUPAC name is 5-[(E)-2-[4-[4-(dihexadecylamino)phenyl]phenyl]ethenyl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(E)-2-[4-[4-(dihexadecylamino)phenyl]phenyl]ethenyl]-2-nitrobenzonitrile
PubChem CID67930547
Molecular FormulaC53H79N3O2
Molecular Weight790.23 g/mol
Exact Mass789.62
IUPAC Name5-[(E)-2-[4-[4-(dihexadecylamino)phenyl]phenyl]ethenyl]-2-nitrobenzonitrile
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)c1ccc(-c2ccc(/C=C/c3ccc([N+](=O)[O-])c(C#N)c3)cc2)cc1
InChIInChI=1S/C53H79N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-43-55(44-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)52-40-38-50(39-41-52)49-36-33-47(34-37-49)31-32-48-35-42-53(56(57)58)51(45-48)46-54/h31-42,45H,3-30,43-44H2,1-2H3/b32-31+
InChIKeyLFMATJYEBROVAC-QNEJGDQOSA-N
XLogP17.07
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.23
LogP ≤ 517.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-[2-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]ethenyl]-2-nitrobenzonitrile
CID 67930421
5-[(E)-2-[5-[(E)-2-[4-(didecylamino)phenyl]ethenyl]-2-pyridinyl]ethenyl]-2-nitrobenzonitrile
CID 67930637
4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline
CID 88517535
4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 67930441
2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile
CID 67930433
4-(dipentylamino)-2-nitrobenzonitrile
CID 11472188
4-[4-[2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]-N,N-dipropylaniline
CID 67930368
N,N-didecyl-4-[2-[6-[2-(3-fluoro-4-nitrophenyl)ethenyl]-3-pyridinyl]ethenyl]aniline
CID 67930479
5-[2-[4-[2-(4-aminophenyl)ethenyl]phenyl]ethenyl]-2-nitrobenzonitrile
CID 67930478
N-[4-[(E)-2-(3-cyano-4-nitrophenyl)ethenyl]phenyl]acetamide
CID 67930388
N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline
CID 67941461
N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline
CID 102324505

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-[4-(dihexadecylamino)phenyl]phenyl]ethenyl]-2-nitrobenzonitrile?
The IUPAC name of 5-[(E)-2-[4-[4-(dihexadecylamino)phenyl]phenyl]ethenyl]-2-nitrobenzonitrile (CID 67930547) is 5-[(E)-2-[4-[4-(dihexadecylamino)phenyl]phenyl]ethenyl]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(E)-2-[4-[4-(dihexadecylamino)phenyl]phenyl]ethenyl]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(E)-2-[4-[4-(dihexadecylamino)phenyl]phenyl]ethenyl]-2-nitrobenzonitrile is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)c1ccc(-c2ccc(/C=C/c3ccc([N+](=O)[O-])c(C#N)c3)cc2)cc1.
What is the InChIKey of 5-[(E)-2-[4-[4-(dihexadecylamino)phenyl]phenyl]ethenyl]-2-nitrobenzonitrile?
The InChIKey is LFMATJYEBROVAC-QNEJGDQOSA-N. The full InChI is InChI=1S/C53H79N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-43-55(44-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)52-40-38-50(39-41-52)49-36-33-47(34-37-49)31-32-48-35-42-53(56(57)58)51(45-48)46-54/h31-42,45H,3-30,43-44H2,1-2H3/b32-31+.
What are the key properties of 5-[(E)-2-[4-[4-(dihexadecylamino)phenyl]phenyl]ethenyl]-2-nitrobenzonitrile?
5-[(E)-2-[4-[4-(dihexadecylamino)phenyl]phenyl]ethenyl]-2-nitrobenzonitrile has a molecular weight of 790.23 g/mol, XLogP of 17.07, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-[4-(dihexadecylamino)phenyl]phenyl]ethenyl]-2-nitrobenzonitrile is sourced from PubChem (CID 67930547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).