2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dibromophenol

C23H19Br2N7O2 — CID 135419784

About 2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dibromophenol

2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dibromophenol (PubChem CID 135419784) has the molecular formula C23H19Br2N7O2 and a molecular weight of 585.26 g/mol. Its IUPAC name is 2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dibromophenol.

Molecular Properties

• Compound Name: 2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dibromophenol
• PubChem CID: 135419784
• Molecular Formula: C23H19Br2N7O2
• Molecular Weight: 585.26 g/mol
• Exact Mass: 583.00
• IUPAC Name: 2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dibromophenol
• SMILES: COc1ccc(Nc2nc(N/N=C/c3cc(Br)cc(Br)c3O)nc(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C23H19Br2N7O2/c1-34-18-9-7-17(8-10-18)28-22-29-21(27-16-5-3-2-4-6-16)30-23(31-22)32-26-13-14-11-15(24)12-19(25)20(14)33/h2-13,33H,1H3,(H3,27,28,29,30,31,32)/b26-13+
• InChIKey: HQNFNFXGUXYADN-LGJNPRDNSA-N
• XLogP: 6.04
• TPSA: 116.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.26
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dibromophenol (CID 135419784) is 2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dibromophenol.

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

The canonical SMILES for 2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dibromophenol is COc1ccc(Nc2nc(N/N=C/c3cc(Br)cc(Br)c3O)nc(Nc3ccccc3)n2)cc1.

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

The InChIKey is HQNFNFXGUXYADN-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H19Br2N7O2/c1-34-18-9-7-17(8-10-18)28-22-29-21(27-16-5-3-2-4-6-16)30-23(31-22)32-26-13-14-11-15(24)12-19(25)20(14)33/h2-13,33H,1H3,(H3,27,28,29,30,31,32)/b26-13+.

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

2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dibromophenol has a molecular weight of 585.26 g/mol, XLogP of 6.04, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dibromophenol is sourced from PubChem (CID 135419784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).