O-[10-nitro-2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl]oxyhydroxylamine

C54H40N4O4 — CID 20659194

About O-[10-nitro-2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl]oxyhydroxylamine

O-[10-nitro-2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl]oxyhydroxylamine (PubChem CID 20659194) has the molecular formula C54H40N4O4 and a molecular weight of 808.94 g/mol. Its IUPAC name is O-[10-nitro-2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl]oxyhydroxylamine.

Molecular Properties

• Compound Name: O-[10-nitro-2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl]oxyhydroxylamine
• PubChem CID: 20659194
• Molecular Formula: C54H40N4O4
• Molecular Weight: 808.94 g/mol
• Exact Mass: 808.30
• IUPAC Name: O-[10-nitro-2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl]oxyhydroxylamine
• SMILES: NOOc1c2cc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2c([N+](=O)[O-])c2cc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc12
• InChI: InChI=1S/C54H40N4O4/c55-62-61-54-50-36-30-41(23-21-39-25-31-47(32-26-39)56(43-13-5-1-6-14-43)44-15-7-2-8-16-44)37-51(50)53(58(59)60)49-35-29-42(38-52(49)54)24-22-40-27-33-48(34-28-40)57(45-17-9-3-10-18-45)46-19-11-4-12-20-46/h1-38H,55H2/b23-21+,24-22+
• InChIKey: VXUZVYIVSNSCBJ-MBALSZOMSA-N
• XLogP: 14.37
• TPSA: 94.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.94
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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 O-[10-nitro-2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl]oxyhydroxylamine?

The IUPAC name of O-[10-nitro-2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl]oxyhydroxylamine (CID 20659194) is O-[10-nitro-2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl]oxyhydroxylamine.

What is the SMILES notation for O-[10-nitro-2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl]oxyhydroxylamine?

The canonical SMILES for O-[10-nitro-2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl]oxyhydroxylamine is NOOc1c2cc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2c([N+](=O)[O-])c2cc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc12.

What is the InChIKey of O-[10-nitro-2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl]oxyhydroxylamine?

The InChIKey is VXUZVYIVSNSCBJ-MBALSZOMSA-N. The full InChI is InChI=1S/C54H40N4O4/c55-62-61-54-50-36-30-41(23-21-39-25-31-47(32-26-39)56(43-13-5-1-6-14-43)44-15-7-2-8-16-44)37-51(50)53(58(59)60)49-35-29-42(38-52(49)54)24-22-40-27-33-48(34-28-40)57(45-17-9-3-10-18-45)46-19-11-4-12-20-46/h1-38H,55H2/b23-21+,24-22+.

What are the key properties of O-[10-nitro-2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl]oxyhydroxylamine?

O-[10-nitro-2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl]oxyhydroxylamine has a molecular weight of 808.94 g/mol, XLogP of 14.37, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for O-[10-nitro-2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl]oxyhydroxylamine is sourced from PubChem (CID 20659194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).