2-[3-cyano-4-[(E)-2-[4-[[(Z)-(1-ethylquinolin-4-ylidene)methyl]diazenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

C30H24N6O — CID 177458516

IUPAC2-[3-cyano-4-[(E)-2-[4-[[(Z)-(1-ethylquinolin-4-ylidene)methyl]diazenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCCN1C=C/C(=C/N=N/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)cc2)c2ccccc21
InChIInChI=1S/C30H24N6O/c1-4-36-16-15-22(25-7-5-6-8-28(25)36)20-34-35-24-12-9-21(10-13-24)11-14-27-26(19-33)29(23(17-31)18-32)37-30(27,2)3/h5-16,20H,4H2,1-3H3/b14-11+,22-20-,35-34+
InChIKeyAXZRWBICNCHBRM-SGDIHLNPSA-N
MW484.56 g/mol
LogP7.11
Rot. Bonds5

About 2-[3-cyano-4-[(E)-2-[4-[[(Z)-(1-ethylquinolin-4-ylidene)methyl]diazenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[4-[[(Z)-(1-ethylquinolin-4-ylidene)methyl]diazenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 177458516) has the molecular formula C30H24N6O and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[4-[[(Z)-(1-ethylquinolin-4-ylidene)methyl]diazenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E)-2-[4-[[(Z)-(1-ethylquinolin-4-ylidene)methyl]diazenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID177458516
Molecular FormulaC30H24N6O
Molecular Weight484.56 g/mol
Exact Mass484.20
IUPAC Name2-[3-cyano-4-[(E)-2-[4-[[(Z)-(1-ethylquinolin-4-ylidene)methyl]diazenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCCN1C=C/C(=C/N=N/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)cc2)c2ccccc21
InChIInChI=1S/C30H24N6O/c1-4-36-16-15-22(25-7-5-6-8-28(25)36)20-34-35-24-12-9-21(10-13-24)11-14-27-26(19-33)29(23(17-31)18-32)37-30(27,2)3/h5-16,20H,4H2,1-3H3/b14-11+,22-20-,35-34+
InChIKeyAXZRWBICNCHBRM-SGDIHLNPSA-N
XLogP7.11
TPSA108.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[4-(dimethylamino)phenyl]vinyl]-6-methyl-4H-pyran-4-ylidene]malononitrile
CID 93262
(8E)-2-amino-4-(4-dimethylaminophenyl)-8-[(4-dimethylaminophenyl)methylene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 44444410
4-(dicyanomethylene)-2-methyl-6-(4-(dimethylamino)styryl)-4H-pyran
CID 688222
2-Dicyanomethylen-3-cyano-5,5-dimethyl-4-(4'-dihexylaminophenyl)-2,5-dihydrofuran
CID 12116422
(e)-2-(2-(4-(Diethylamino)styryl)-4h-pyran-4-ylidene)malononitrile
CID 44548612
2-[2,6-Bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 54247868
2-[3-Cyano-4-[(1e)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethyl-2(5h)-furanylidene]propanedinitrile
CID 88996702
2-[3-Cyano-4-[3-[3-[2-[4-(diethylamino)phenyl]ethenyl]-5,5dimethyl-2-cyclohexen-1-ylidene]-1-propen-1-yl]-5,5-dimethyl-2(5h)-furanylidene]propanedinitrile
CID 123214753
[2,6-Bis[2-[5-(dibutylamino)phenyl]vinyl]-4h-pyran-4-ylidene] propanedinitrile
CID 129826380
2-[3-Cyano-5,5-dimethyl-4-[[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyridin-4-ylidene]methyl]furan-2-ylidene]propanedinitrile
CID 11285336
(2E)-2-(1-cyanoethylidene)-4-[(1E,3E,5E)-6-[4-(dimethylamino)phenyl]hexa-1,3,5-trienyl]-5-methyl-5-(trifluoromethyl)furan-3-carbonitrile
CID 88996440
2-[3-cyano-4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-5-(2-fluoroethyl)-5-methylfuran-2-ylidene]propanedinitrile
CID 88996449

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-[4-[[(Z)-(1-ethylquinolin-4-ylidene)methyl]diazenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-[4-[[(Z)-(1-ethylquinolin-4-ylidene)methyl]diazenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 177458516) is 2-[3-cyano-4-[(E)-2-[4-[[(Z)-(1-ethylquinolin-4-ylidene)methyl]diazenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[4-[[(Z)-(1-ethylquinolin-4-ylidene)methyl]diazenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-[4-[[(Z)-(1-ethylquinolin-4-ylidene)methyl]diazenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is CCN1C=C/C(=C/N=N/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)cc2)c2ccccc21.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-[4-[[(Z)-(1-ethylquinolin-4-ylidene)methyl]diazenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is AXZRWBICNCHBRM-SGDIHLNPSA-N. The full InChI is InChI=1S/C30H24N6O/c1-4-36-16-15-22(25-7-5-6-8-28(25)36)20-34-35-24-12-9-21(10-13-24)11-14-27-26(19-33)29(23(17-31)18-32)37-30(27,2)3/h5-16,20H,4H2,1-3H3/b14-11+,22-20-,35-34+.
What are the key properties of 2-[3-cyano-4-[(E)-2-[4-[[(Z)-(1-ethylquinolin-4-ylidene)methyl]diazenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-[4-[[(Z)-(1-ethylquinolin-4-ylidene)methyl]diazenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 484.56 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(E)-2-[4-[[(Z)-(1-ethylquinolin-4-ylidene)methyl]diazenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 177458516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).