4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline

C58H89FN2O2 — CID 67930441

IUPAC4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccc(/C=C/c2ccc(/C=C/c3ccc([N+](=O)[O-])c(F)c3)cc2)cc1
InChIInChI=1S/C58H89FN2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49-60(50-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)56-46-43-54(44-47-56)40-39-52-35-37-53(38-36-52)41-42-55-45-48-58(61(62)63)57(59)51-55/h35-48,51H,3-34,49-50H2,1-2H3/b40-39+,42-41+
InChIKeyKFNOHJSLLBALPC-HHKNSCEGSA-N
MW865.36 g/mol
LogP19.40
Rot. Bonds40

About 4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline

4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline (PubChem CID 67930441) has the molecular formula C58H89FN2O2 and a molecular weight of 865.36 g/mol. Its IUPAC name is 4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline.

Molecular Properties

Compound Name4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
PubChem CID67930441
Molecular FormulaC58H89FN2O2
Molecular Weight865.36 g/mol
Exact Mass864.69
IUPAC Name4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccc(/C=C/c2ccc(/C=C/c3ccc([N+](=O)[O-])c(F)c3)cc2)cc1
InChIInChI=1S/C58H89FN2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49-60(50-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)56-46-43-54(44-47-56)40-39-52-35-37-53(38-36-52)41-42-55-45-48-58(61(62)63)57(59)51-55/h35-48,51H,3-34,49-50H2,1-2H3/b40-39+,42-41+
InChIKeyKFNOHJSLLBALPC-HHKNSCEGSA-N
XLogP19.40
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.36
LogP ≤ 519.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

N,N-didecyl-4-[2-[6-[2-(3-fluoro-4-nitrophenyl)ethenyl]-3-pyridinyl]ethenyl]aniline
CID 67930479
4-[4-[2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]-N,N-dipropylaniline
CID 67930368
4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline
CID 88517535
5-[2-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]ethenyl]-2-nitrobenzonitrile
CID 67930421
5-[(E)-2-[4-[4-(dihexadecylamino)phenyl]phenyl]ethenyl]-2-nitrobenzonitrile
CID 67930547
4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline
CID 67930523
5-[(E)-2-[5-[(E)-2-[4-(didecylamino)phenyl]ethenyl]-2-pyridinyl]ethenyl]-2-nitrobenzonitrile
CID 67930637
4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 173386117
4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline
CID 59085127
N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline
CID 67941461
1-N,1-N,2-N,2-N-tetrabutyl-4-[2-(3,4-dinitrophenyl)ethenyl]benzene-1,2-diamine
CID 88517510
4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline
CID 88517520

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline?
The IUPAC name of 4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline (CID 67930441) is 4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline.
What is the SMILES notation for 4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline?
The canonical SMILES for 4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccc(/C=C/c2ccc(/C=C/c3ccc([N+](=O)[O-])c(F)c3)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline?
The InChIKey is KFNOHJSLLBALPC-HHKNSCEGSA-N. The full InChI is InChI=1S/C58H89FN2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49-60(50-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)56-46-43-54(44-47-56)40-39-52-35-37-53(38-36-52)41-42-55-45-48-58(61(62)63)57(59)51-55/h35-48,51H,3-34,49-50H2,1-2H3/b40-39+,42-41+.
What are the key properties of 4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline?
4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline has a molecular weight of 865.36 g/mol, XLogP of 19.40, 40 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline is sourced from PubChem (CID 67930441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).