N-[4-[2-[5-bromo-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline

C52H41BrN2 — CID 59923887

About N-[4-[2-[5-bromo-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline

N-[4-[2-[5-bromo-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline (PubChem CID 59923887) has the molecular formula C52H41BrN2 and a molecular weight of 773.82 g/mol. Its IUPAC name is N-[4-[2-[5-bromo-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline.

Molecular Properties

• Compound Name: N-[4-[2-[5-bromo-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline
• PubChem CID: 59923887
• Molecular Formula: C52H41BrN2
• Molecular Weight: 773.82 g/mol
• Exact Mass: 772.25
• IUPAC Name: N-[4-[2-[5-bromo-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline
• SMILES: Cc1ccc(N(c2ccccc2)c2ccc(C=Cc3ccc4c(Br)c(C=Cc5ccc(N(c6ccccc6)c6ccc(C)cc6)cc5)ccc4c3)cc2)cc1
• InChI: InChI=1S/C52H41BrN2/c1-38-13-28-47(29-14-38)54(45-9-5-3-6-10-45)49-32-20-40(21-33-49)17-18-42-24-36-51-44(37-42)27-26-43(52(51)53)25-19-41-22-34-50(35-23-41)55(46-11-7-4-8-12-46)48-30-15-39(2)16-31-48/h3-37H,1-2H3
• InChIKey: CQQHHBFXILDNHG-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.82
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[5-bromo-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline?

The IUPAC name of N-[4-[2-[5-bromo-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline (CID 59923887) is N-[4-[2-[5-bromo-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline.

What is the SMILES notation for N-[4-[2-[5-bromo-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline?

The canonical SMILES for N-[4-[2-[5-bromo-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline is Cc1ccc(N(c2ccccc2)c2ccc(C=Cc3ccc4c(Br)c(C=Cc5ccc(N(c6ccccc6)c6ccc(C)cc6)cc5)ccc4c3)cc2)cc1.

What is the InChIKey of N-[4-[2-[5-bromo-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline?

The InChIKey is CQQHHBFXILDNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41BrN2/c1-38-13-28-47(29-14-38)54(45-9-5-3-6-10-45)49-32-20-40(21-33-49)17-18-42-24-36-51-44(37-42)27-26-43(52(51)53)25-19-41-22-34-50(35-23-41)55(46-11-7-4-8-12-46)48-30-15-39(2)16-31-48/h3-37H,1-2H3.

What are the key properties of N-[4-[2-[5-bromo-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline?

N-[4-[2-[5-bromo-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline has a molecular weight of 773.82 g/mol, XLogP of 15.50, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[5-bromo-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline is sourced from PubChem (CID 59923887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).