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

C22H17N9O5 — CID 135833934

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

2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol (PubChem CID 135833934) has the molecular formula C22H17N9O5 and a molecular weight of 487.44 g/mol. Its IUPAC name is 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol.

Molecular Properties

• Compound Name: 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol
• PubChem CID: 135833934
• Molecular Formula: C22H17N9O5
• Molecular Weight: 487.44 g/mol
• Exact Mass: 487.14
• IUPAC Name: 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol
• SMILES: O=[N+]([O-])c1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C22H17N9O5/c32-19-14(11-17(30(33)34)12-18(19)31(35)36)13-23-29-22-27-20(24-15-7-3-1-4-8-15)26-21(28-22)25-16-9-5-2-6-10-16/h1-13,32H,(H3,24,25,26,27,28,29)/b23-13+
• InChIKey: HVWCYTWLAXRCJR-YDZHTSKRSA-N
• XLogP: 4.33
• TPSA: 193.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.44
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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]-4,6-dinitrophenol?

The IUPAC name of 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol (CID 135833934) is 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol.

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

The canonical SMILES for 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol is O=[N+]([O-])c1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(O)c([N+](=O)[O-])c1.

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

The InChIKey is HVWCYTWLAXRCJR-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H17N9O5/c32-19-14(11-17(30(33)34)12-18(19)31(35)36)13-23-29-22-27-20(24-15-7-3-1-4-8-15)26-21(28-22)25-16-9-5-2-6-10-16/h1-13,32H,(H3,24,25,26,27,28,29)/b23-13+.

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

2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol has a molecular weight of 487.44 g/mol, XLogP of 4.33, 9 rotatable bonds, 4 hydrogen bond donors, and 12 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]-4,6-dinitrophenol is sourced from PubChem (CID 135833934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).