2,4-dibromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol

C22H17Br2N7O2 — CID 136680616

About 2,4-dibromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol

2,4-dibromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 136680616) has the molecular formula C22H17Br2N7O2 and a molecular weight of 571.23 g/mol. Its IUPAC name is 2,4-dibromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 2,4-dibromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
• PubChem CID: 136680616
• Molecular Formula: C22H17Br2N7O2
• Molecular Weight: 571.23 g/mol
• Exact Mass: 568.98
• IUPAC Name: 2,4-dibromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
• SMILES: Oc1c(Br)cc(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(O)c1Br
• InChI: InChI=1S/C22H17Br2N7O2/c23-16-11-13(18(32)17(24)19(16)33)12-25-31-22-29-20(26-14-7-3-1-4-8-14)28-21(30-22)27-15-9-5-2-6-10-15/h1-12,32-33H,(H3,26,27,28,29,30,31)/b25-12-
• InChIKey: MZYLNJPTBWJDKN-ROTLSHHCSA-N
• XLogP: 5.74
• TPSA: 127.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.23
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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 2,4-dibromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol?

The IUPAC name of 2,4-dibromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol (CID 136680616) is 2,4-dibromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol.

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

The canonical SMILES for 2,4-dibromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol is Oc1c(Br)cc(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(O)c1Br.

What is the InChIKey of 2,4-dibromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol?

The InChIKey is MZYLNJPTBWJDKN-ROTLSHHCSA-N. The full InChI is InChI=1S/C22H17Br2N7O2/c23-16-11-13(18(32)17(24)19(16)33)12-25-31-22-29-20(26-14-7-3-1-4-8-14)28-21(30-22)27-15-9-5-2-6-10-15/h1-12,32-33H,(H3,26,27,28,29,30,31)/b25-12-.

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

2,4-dibromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 571.23 g/mol, XLogP of 5.74, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dibromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 136680616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).