4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline

C41H50N4 — CID 88906596

IUPAC4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline
SMILES[H]N=C1C=CC(=C(/C=C/C=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)C=C1
InChIInChI=1S/C41H50N4/c1-7-43(8-2)37-26-18-33(19-27-37)40(32-16-24-36(42)25-17-32)14-13-15-41(34-20-28-38(29-21-34)44(9-3)10-4)35-22-30-39(31-23-35)45(11-5)12-6/h13-31,42H,7-12H2,1-6H3/b14-13+,40-32-,42-36+
InChIKeyZLRKJMYKWRXQFA-UDNIWLLQSA-N
MW598.88 g/mol
LogP9.81
Rot. Bonds14

About 4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline

4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline (PubChem CID 88906596) has the molecular formula C41H50N4 and a molecular weight of 598.88 g/mol. Its IUPAC name is 4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline
PubChem CID88906596
Molecular FormulaC41H50N4
Molecular Weight598.88 g/mol
Exact Mass598.40
IUPAC Name4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline
SMILES[H]N=C1C=CC(=C(/C=C/C=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)C=C1
InChIInChI=1S/C41H50N4/c1-7-43(8-2)37-26-18-33(19-27-37)40(32-16-24-36(42)25-17-32)14-13-15-41(34-20-28-38(29-21-34)44(9-3)10-4)35-22-30-39(31-23-35)45(11-5)12-6/h13-31,42H,7-12H2,1-6H3/b14-13+,40-32-,42-36+
InChIKeyZLRKJMYKWRXQFA-UDNIWLLQSA-N
XLogP9.81
TPSA33.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.88
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline?
The IUPAC name of 4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline (CID 88906596) is 4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline?
The canonical SMILES for 4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline is [H]N=C1C=CC(=C(/C=C/C=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)C=C1.
What is the InChIKey of 4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline?
The InChIKey is ZLRKJMYKWRXQFA-UDNIWLLQSA-N. The full InChI is InChI=1S/C41H50N4/c1-7-43(8-2)37-26-18-33(19-27-37)40(32-16-24-36(42)25-17-32)14-13-15-41(34-20-28-38(29-21-34)44(9-3)10-4)35-22-30-39(31-23-35)45(11-5)12-6/h13-31,42H,7-12H2,1-6H3/b14-13+,40-32-,42-36+.
What are the key properties of 4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline?
4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline has a molecular weight of 598.88 g/mol, XLogP of 9.81, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline is sourced from PubChem (CID 88906596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).