4-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol

C23H19BrN8O5 — CID 3505169

About 4-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol

4-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 3505169) has the molecular formula C23H19BrN8O5 and a molecular weight of 567.36 g/mol. Its IUPAC name is 4-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol
• PubChem CID: 3505169
• Molecular Formula: C23H19BrN8O5
• Molecular Weight: 567.36 g/mol
• Exact Mass: 566.07
• IUPAC Name: 4-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol
• SMILES: COc1ccc(Nc2nc(NN=Cc3cc(Br)c(O)cc3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
• InChI: InChI=1S/C23H19BrN8O5/c1-37-17-8-4-15(5-9-17)27-22-28-21(26-14-2-6-16(7-3-14)32(35)36)29-23(30-22)31-25-12-13-10-18(24)20(34)11-19(13)33/h2-12,33-34H,1H3,(H3,26,27,28,29,30,31)
• InChIKey: GWDOFAKAQBJYJZ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 179.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.36
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol?

The IUPAC name of 4-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol (CID 3505169) is 4-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol.

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

The canonical SMILES for 4-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol is COc1ccc(Nc2nc(NN=Cc3cc(Br)c(O)cc3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1.

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

The InChIKey is GWDOFAKAQBJYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN8O5/c1-37-17-8-4-15(5-9-17)27-22-28-21(26-14-2-6-16(7-3-14)32(35)36)29-23(30-22)31-25-12-13-10-18(24)20(34)11-19(13)33/h2-12,33-34H,1H3,(H3,26,27,28,29,30,31).

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

4-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 567.36 g/mol, XLogP of 4.90, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 3505169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).