4-[(E)-2-[1-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-4-phenylcyclohexa-2,5-dien-1-yl]ethenyl]-N,N-diethylaniline

C36H42N2 — CID 19840699

About 4-[(E)-2-[1-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-4-phenylcyclohexa-2,5-dien-1-yl]ethenyl]-N,N-diethylaniline

4-[(E)-2-[1-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-4-phenylcyclohexa-2,5-dien-1-yl]ethenyl]-N,N-diethylaniline (PubChem CID 19840699) has the molecular formula C36H42N2 and a molecular weight of 502.75 g/mol. Its IUPAC name is 4-[(E)-2-[1-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-4-phenylcyclohexa-2,5-dien-1-yl]ethenyl]-N,N-diethylaniline.

Molecular Properties

• Compound Name: 4-[(E)-2-[1-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-4-phenylcyclohexa-2,5-dien-1-yl]ethenyl]-N,N-diethylaniline
• PubChem CID: 19840699
• Molecular Formula: C36H42N2
• Molecular Weight: 502.75 g/mol
• Exact Mass: 502.33
• IUPAC Name: 4-[(E)-2-[1-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-4-phenylcyclohexa-2,5-dien-1-yl]ethenyl]-N,N-diethylaniline
• SMILES: CCN(CC)c1ccc(/C=C/C2(/C=C/c3ccc(N(CC)CC)cc3)C=CC(c3ccccc3)C=C2)cc1
• InChI: InChI=1S/C36H42N2/c1-5-37(6-2)34-18-14-30(15-19-34)22-26-36(28-24-33(25-29-36)32-12-10-9-11-13-32)27-23-31-16-20-35(21-17-31)38(7-3)8-4/h9-29,33H,5-8H2,1-4H3/b26-22+,27-23+
• InChIKey: NYHARQNVELGWBO-GEECTANVSA-N
• XLogP: 9.00
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.75
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[1-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-4-phenylcyclohexa-2,5-dien-1-yl]ethenyl]-N,N-diethylaniline?

The IUPAC name of 4-[(E)-2-[1-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-4-phenylcyclohexa-2,5-dien-1-yl]ethenyl]-N,N-diethylaniline (CID 19840699) is 4-[(E)-2-[1-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-4-phenylcyclohexa-2,5-dien-1-yl]ethenyl]-N,N-diethylaniline.

What is the SMILES notation for 4-[(E)-2-[1-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-4-phenylcyclohexa-2,5-dien-1-yl]ethenyl]-N,N-diethylaniline?

The canonical SMILES for 4-[(E)-2-[1-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-4-phenylcyclohexa-2,5-dien-1-yl]ethenyl]-N,N-diethylaniline is CCN(CC)c1ccc(/C=C/C2(/C=C/c3ccc(N(CC)CC)cc3)C=CC(c3ccccc3)C=C2)cc1.

What is the InChIKey of 4-[(E)-2-[1-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-4-phenylcyclohexa-2,5-dien-1-yl]ethenyl]-N,N-diethylaniline?

The InChIKey is NYHARQNVELGWBO-GEECTANVSA-N. The full InChI is InChI=1S/C36H42N2/c1-5-37(6-2)34-18-14-30(15-19-34)22-26-36(28-24-33(25-29-36)32-12-10-9-11-13-32)27-23-31-16-20-35(21-17-31)38(7-3)8-4/h9-29,33H,5-8H2,1-4H3/b26-22+,27-23+.

What are the key properties of 4-[(E)-2-[1-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-4-phenylcyclohexa-2,5-dien-1-yl]ethenyl]-N,N-diethylaniline?

4-[(E)-2-[1-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-4-phenylcyclohexa-2,5-dien-1-yl]ethenyl]-N,N-diethylaniline has a molecular weight of 502.75 g/mol, XLogP of 9.00, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[1-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-4-phenylcyclohexa-2,5-dien-1-yl]ethenyl]-N,N-diethylaniline is sourced from PubChem (CID 19840699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).