4-[(E)-2-[4-[(2E,4E,6E)-5-ethenyl-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trien-2-yl]phenyl]ethenyl]-N,N-diphenylaniline

C53H44N2 — CID 118473027

About 4-[(E)-2-[4-[(2E,4E,6E)-5-ethenyl-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trien-2-yl]phenyl]ethenyl]-N,N-diphenylaniline

4-[(E)-2-[4-[(2E,4E,6E)-5-ethenyl-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trien-2-yl]phenyl]ethenyl]-N,N-diphenylaniline (PubChem CID 118473027) has the molecular formula C53H44N2 and a molecular weight of 708.95 g/mol. Its IUPAC name is 4-[(E)-2-[4-[(2E,4E,6E)-5-ethenyl-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trien-2-yl]phenyl]ethenyl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[(E)-2-[4-[(2E,4E,6E)-5-ethenyl-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trien-2-yl]phenyl]ethenyl]-N,N-diphenylaniline
• PubChem CID: 118473027
• Molecular Formula: C53H44N2
• Molecular Weight: 708.95 g/mol
• Exact Mass: 708.35
• IUPAC Name: 4-[(E)-2-[4-[(2E,4E,6E)-5-ethenyl-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trien-2-yl]phenyl]ethenyl]-N,N-diphenylaniline
• SMILES: C=CC(/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)=C\C=C(/C)c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C53H44N2/c1-3-43(26-27-45-32-38-52(39-33-45)54(48-16-8-4-9-17-48)49-18-10-5-11-19-49)25-24-42(2)47-36-30-44(31-37-47)28-29-46-34-40-53(41-35-46)55(50-20-12-6-13-21-50)51-22-14-7-15-23-51/h3-41H,1H2,2H3/b27-26+,29-28+,42-24+,43-25+
• InChIKey: HDDFBFOUFXIVNP-SHAPEPALSA-N
• XLogP: 15.03
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.95
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[(2E,4E,6E)-5-ethenyl-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trien-2-yl]phenyl]ethenyl]-N,N-diphenylaniline?

The IUPAC name of 4-[(E)-2-[4-[(2E,4E,6E)-5-ethenyl-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trien-2-yl]phenyl]ethenyl]-N,N-diphenylaniline (CID 118473027) is 4-[(E)-2-[4-[(2E,4E,6E)-5-ethenyl-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trien-2-yl]phenyl]ethenyl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[(E)-2-[4-[(2E,4E,6E)-5-ethenyl-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trien-2-yl]phenyl]ethenyl]-N,N-diphenylaniline?

The canonical SMILES for 4-[(E)-2-[4-[(2E,4E,6E)-5-ethenyl-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trien-2-yl]phenyl]ethenyl]-N,N-diphenylaniline is C=CC(/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)=C\C=C(/C)c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.

What is the InChIKey of 4-[(E)-2-[4-[(2E,4E,6E)-5-ethenyl-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trien-2-yl]phenyl]ethenyl]-N,N-diphenylaniline?

The InChIKey is HDDFBFOUFXIVNP-SHAPEPALSA-N. The full InChI is InChI=1S/C53H44N2/c1-3-43(26-27-45-32-38-52(39-33-45)54(48-16-8-4-9-17-48)49-18-10-5-11-19-49)25-24-42(2)47-36-30-44(31-37-47)28-29-46-34-40-53(41-35-46)55(50-20-12-6-13-21-50)51-22-14-7-15-23-51/h3-41H,1H2,2H3/b27-26+,29-28+,42-24+,43-25+.

What are the key properties of 4-[(E)-2-[4-[(2E,4E,6E)-5-ethenyl-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trien-2-yl]phenyl]ethenyl]-N,N-diphenylaniline?

4-[(E)-2-[4-[(2E,4E,6E)-5-ethenyl-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trien-2-yl]phenyl]ethenyl]-N,N-diphenylaniline has a molecular weight of 708.95 g/mol, XLogP of 15.03, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[4-[(2E,4E,6E)-5-ethenyl-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trien-2-yl]phenyl]ethenyl]-N,N-diphenylaniline is sourced from PubChem (CID 118473027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).