2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol

C23H20N8O4 — CID 135411860

About 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol

2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol (PubChem CID 135411860) has the molecular formula C23H20N8O4 and a molecular weight of 472.47 g/mol. Its IUPAC name is 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol.

Molecular Properties

• Compound Name: 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol
• PubChem CID: 135411860
• Molecular Formula: C23H20N8O4
• Molecular Weight: 472.47 g/mol
• Exact Mass: 472.16
• IUPAC Name: 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol
• SMILES: COc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1O
• InChI: InChI=1S/C23H20N8O4/c1-35-19-13-18(31(33)34)12-15(20(19)32)14-24-30-23-28-21(25-16-8-4-2-5-9-16)27-22(29-23)26-17-10-6-3-7-11-17/h2-14,32H,1H3,(H3,25,26,27,28,29,30)/b24-14+
• InChIKey: DUJIEIHIIADYPR-ZVHZXABRSA-N
• XLogP: 4.43
• TPSA: 159.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.47
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol?

The IUPAC name of 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol (CID 135411860) is 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol.

What is the SMILES notation for 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol?

The canonical SMILES for 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol is COc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1O.

What is the InChIKey of 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol?

The InChIKey is DUJIEIHIIADYPR-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H20N8O4/c1-35-19-13-18(31(33)34)12-15(20(19)32)14-24-30-23-28-21(25-16-8-4-2-5-9-16)27-22(29-23)26-17-10-6-3-7-11-17/h2-14,32H,1H3,(H3,25,26,27,28,29,30)/b24-14+.

What are the key properties of 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol?

2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol has a molecular weight of 472.47 g/mol, XLogP of 4.43, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol is sourced from PubChem (CID 135411860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).