N-[4-[(Z)-2-[6-[(Z)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline

C56H44N2O — CID 59905387

About N-[4-[(Z)-2-[6-[(Z)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline

N-[4-[(Z)-2-[6-[(Z)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline (PubChem CID 59905387) has the molecular formula C56H44N2O and a molecular weight of 760.98 g/mol. Its IUPAC name is N-[4-[(Z)-2-[6-[(Z)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline.

Molecular Properties

• Compound Name: N-[4-[(Z)-2-[6-[(Z)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline
• PubChem CID: 59905387
• Molecular Formula: C56H44N2O
• Molecular Weight: 760.98 g/mol
• Exact Mass: 760.35
• IUPAC Name: N-[4-[(Z)-2-[6-[(Z)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline
• SMILES: COc1ccc(N(c2ccccc2)c2ccc(/C=C\c3ccc4cc5cc(/C=C\c6ccc(N(c7ccccc7)c7ccc(C)cc7)cc6)ccc5cc4c3)cc2)cc1
• InChI: InChI=1S/C56H44N2O/c1-41-13-27-52(28-14-41)57(50-9-5-3-6-10-50)53-29-21-42(22-30-53)15-17-44-19-25-46-40-49-38-45(20-26-47(49)39-48(46)37-44)18-16-43-23-31-54(32-24-43)58(51-11-7-4-8-12-51)55-33-35-56(59-2)36-34-55/h3-40H,1-2H3/b17-15-,18-16-
• InChIKey: DYGACKJXDYZLDH-IQRFGFHNSA-N
• XLogP: 15.59
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.98
LogP ≤ 5	15.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-2-[6-[(Z)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline?

The IUPAC name of N-[4-[(Z)-2-[6-[(Z)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline (CID 59905387) is N-[4-[(Z)-2-[6-[(Z)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline.

What is the SMILES notation for N-[4-[(Z)-2-[6-[(Z)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline?

The canonical SMILES for N-[4-[(Z)-2-[6-[(Z)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline is COc1ccc(N(c2ccccc2)c2ccc(/C=C\c3ccc4cc5cc(/C=C\c6ccc(N(c7ccccc7)c7ccc(C)cc7)cc6)ccc5cc4c3)cc2)cc1.

What is the InChIKey of N-[4-[(Z)-2-[6-[(Z)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline?

The InChIKey is DYGACKJXDYZLDH-IQRFGFHNSA-N. The full InChI is InChI=1S/C56H44N2O/c1-41-13-27-52(28-14-41)57(50-9-5-3-6-10-50)53-29-21-42(22-30-53)15-17-44-19-25-46-40-49-38-45(20-26-47(49)39-48(46)37-44)18-16-43-23-31-54(32-24-43)58(51-11-7-4-8-12-51)55-33-35-56(59-2)36-34-55/h3-40H,1-2H3/b17-15-,18-16-.

What are the key properties of N-[4-[(Z)-2-[6-[(Z)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline?

N-[4-[(Z)-2-[6-[(Z)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline has a molecular weight of 760.98 g/mol, XLogP of 15.59, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(Z)-2-[6-[(Z)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline is sourced from PubChem (CID 59905387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).