4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline

C26H26N4O4 — CID 6178371

About 4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline (PubChem CID 6178371) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline
• PubChem CID: 6178371
• Molecular Formula: C26H26N4O4
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.20
• IUPAC Name: 4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline
• SMILES: CN(C)c1ccc(/C=C/c2cc(/C=C/c3ccc(N(C)C)cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C26H26N4O4/c1-27(2)23-13-7-19(8-14-23)5-11-21-17-22(26(30(33)34)18-25(21)29(31)32)12-6-20-9-15-24(16-10-20)28(3)4/h5-18H,1-4H3/b11-5+,12-6+
• InChIKey: UBMDHWQGZWPJDD-YDWXAUTNSA-N
• XLogP: 5.98
• TPSA: 92.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline?

The IUPAC name of 4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline (CID 6178371) is 4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/c2cc(/C=C/c3ccc(N(C)C)cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.

What is the InChIKey of 4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline?

The InChIKey is UBMDHWQGZWPJDD-YDWXAUTNSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-27(2)23-13-7-19(8-14-23)5-11-21-17-22(26(30(33)34)18-25(21)29(31)32)12-6-20-9-15-24(16-10-20)28(3)4/h5-18H,1-4H3/b11-5+,12-6+.

What are the key properties of 4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline?

4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline has a molecular weight of 458.52 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 6178371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).