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

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 Name: 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
• Molecular Formula: C30H24N6O
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.20
• IUPAC Name: 2-[3-cyano-4-[(E)-2-[4-[[(Z)-(1-ethylquinolin-4-ylidene)methyl]diazenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• SMILES: CCN1C=C/C(=C/N=N/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)cc2)c2ccccc21
• InChI: 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+
• InChIKey: AXZRWBICNCHBRM-SGDIHLNPSA-N
• XLogP: 7.11
• TPSA: 108.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

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).