4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde

C59H48N2O3 — CID 59905392

About 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde

4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde (PubChem CID 59905392) has the molecular formula C59H48N2O3 and a molecular weight of 833.04 g/mol. Its IUPAC name is 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde.

Molecular Properties

• Compound Name: 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde
• PubChem CID: 59905392
• Molecular Formula: C59H48N2O3
• Molecular Weight: 833.04 g/mol
• Exact Mass: 832.37
• IUPAC Name: 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde
• SMILES: CCOc1ccc(N(c2ccc(C=Cc3ccc4cc5cc(C=Cc6ccc(N(c7ccc(C)cc7)c7ccc(C=O)cc7)cc6)ccc5cc4c3)cc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C59H48N2O3/c1-4-64-59-35-31-57(32-36-59)61(56-29-33-58(63-3)34-30-56)54-25-15-44(16-26-54)8-10-46-12-20-49-39-50-37-45(11-19-48(50)40-51(49)38-46)9-7-43-13-23-53(24-14-43)60(52-21-5-42(2)6-22-52)55-27-17-47(41-62)18-28-55/h5-41H,4H2,1-3H3
• InChIKey: KRMAMDPQKHTAAR-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.04
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde?

The IUPAC name of 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde (CID 59905392) is 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde.

What is the SMILES notation for 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde?

The canonical SMILES for 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde is CCOc1ccc(N(c2ccc(C=Cc3ccc4cc5cc(C=Cc6ccc(N(c7ccc(C)cc7)c7ccc(C=O)cc7)cc6)ccc5cc4c3)cc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde?

The InChIKey is KRMAMDPQKHTAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48N2O3/c1-4-64-59-35-31-57(32-36-59)61(56-29-33-58(63-3)34-30-56)54-25-15-44(16-26-54)8-10-46-12-20-49-39-50-37-45(11-19-48(50)40-51(49)38-46)9-7-43-13-23-53(24-14-43)60(52-21-5-42(2)6-22-52)55-27-17-47(41-62)18-28-55/h5-41H,4H2,1-3H3.

What are the key properties of 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde?

4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde has a molecular weight of 833.04 g/mol, XLogP of 15.80, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde is sourced from PubChem (CID 59905392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).