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

C42H56N4O2 — CID 67930637

IUPAC5-[(E)-2-[5-[(E)-2-[4-(didecylamino)phenyl]ethenyl]-2-pyridinyl]ethenyl]-2-nitrobenzonitrile
SMILESCCCCCCCCCCN(CCCCCCCCCC)c1ccc(/C=C/c2ccc(/C=C/c3ccc([N+](=O)[O-])c(C#N)c3)nc2)cc1
InChIInChI=1S/C42H56N4O2/c1-3-5-7-9-11-13-15-17-31-45(32-18-16-14-12-10-8-6-4-2)41-28-23-36(24-29-41)19-20-38-22-27-40(44-35-38)26-21-37-25-30-42(46(47)48)39(33-37)34-43/h19-30,33,35H,3-18,31-32H2,1-2H3/b20-19+,26-21+
InChIKeyBAPHMKILLANKHJ-ONMKWXJGSA-N
MW648.94 g/mol
LogP12.29
Rot. Bonds24

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

5-[(E)-2-[5-[(E)-2-[4-(didecylamino)phenyl]ethenyl]-2-pyridinyl]ethenyl]-2-nitrobenzonitrile (PubChem CID 67930637) has the molecular formula C42H56N4O2 and a molecular weight of 648.94 g/mol. Its IUPAC name is 5-[(E)-2-[5-[(E)-2-[4-(didecylamino)phenyl]ethenyl]-2-pyridinyl]ethenyl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(E)-2-[5-[(E)-2-[4-(didecylamino)phenyl]ethenyl]-2-pyridinyl]ethenyl]-2-nitrobenzonitrile
PubChem CID67930637
Molecular FormulaC42H56N4O2
Molecular Weight648.94 g/mol
Exact Mass648.44
IUPAC Name5-[(E)-2-[5-[(E)-2-[4-(didecylamino)phenyl]ethenyl]-2-pyridinyl]ethenyl]-2-nitrobenzonitrile
SMILESCCCCCCCCCCN(CCCCCCCCCC)c1ccc(/C=C/c2ccc(/C=C/c3ccc([N+](=O)[O-])c(C#N)c3)nc2)cc1
InChIInChI=1S/C42H56N4O2/c1-3-5-7-9-11-13-15-17-31-45(32-18-16-14-12-10-8-6-4-2)41-28-23-36(24-29-41)19-20-38-22-27-40(44-35-38)26-21-37-25-30-42(46(47)48)39(33-37)34-43/h19-30,33,35H,3-18,31-32H2,1-2H3/b20-19+,26-21+
InChIKeyBAPHMKILLANKHJ-ONMKWXJGSA-N
XLogP12.29
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.94
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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
N,N-didecyl-4-[2-[6-[2-(3-fluoro-4-nitrophenyl)ethenyl]-3-pyridinyl]ethenyl]aniline
CID 67930479
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
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
4-[4-[2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]-N,N-dipropylaniline
CID 67930368
4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline
CID 11586243

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[5-[(E)-2-[4-(didecylamino)phenyl]ethenyl]-2-pyridinyl]ethenyl]-2-nitrobenzonitrile?
The IUPAC name of 5-[(E)-2-[5-[(E)-2-[4-(didecylamino)phenyl]ethenyl]-2-pyridinyl]ethenyl]-2-nitrobenzonitrile (CID 67930637) is 5-[(E)-2-[5-[(E)-2-[4-(didecylamino)phenyl]ethenyl]-2-pyridinyl]ethenyl]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(E)-2-[5-[(E)-2-[4-(didecylamino)phenyl]ethenyl]-2-pyridinyl]ethenyl]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(E)-2-[5-[(E)-2-[4-(didecylamino)phenyl]ethenyl]-2-pyridinyl]ethenyl]-2-nitrobenzonitrile is CCCCCCCCCCN(CCCCCCCCCC)c1ccc(/C=C/c2ccc(/C=C/c3ccc([N+](=O)[O-])c(C#N)c3)nc2)cc1.
What is the InChIKey of 5-[(E)-2-[5-[(E)-2-[4-(didecylamino)phenyl]ethenyl]-2-pyridinyl]ethenyl]-2-nitrobenzonitrile?
The InChIKey is BAPHMKILLANKHJ-ONMKWXJGSA-N. The full InChI is InChI=1S/C42H56N4O2/c1-3-5-7-9-11-13-15-17-31-45(32-18-16-14-12-10-8-6-4-2)41-28-23-36(24-29-41)19-20-38-22-27-40(44-35-38)26-21-37-25-30-42(46(47)48)39(33-37)34-43/h19-30,33,35H,3-18,31-32H2,1-2H3/b20-19+,26-21+.
What are the key properties of 5-[(E)-2-[5-[(E)-2-[4-(didecylamino)phenyl]ethenyl]-2-pyridinyl]ethenyl]-2-nitrobenzonitrile?
5-[(E)-2-[5-[(E)-2-[4-(didecylamino)phenyl]ethenyl]-2-pyridinyl]ethenyl]-2-nitrobenzonitrile has a molecular weight of 648.94 g/mol, XLogP of 12.29, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[5-[(E)-2-[4-(didecylamino)phenyl]ethenyl]-2-pyridinyl]ethenyl]-2-nitrobenzonitrile is sourced from PubChem (CID 67930637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).