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

C23H18BrN9O6 — CID 135423176

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

2-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (PubChem CID 135423176) has the molecular formula C23H18BrN9O6 and a molecular weight of 596.36 g/mol. Its IUPAC name is 2-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.

Molecular Properties

• Compound Name: 2-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
• PubChem CID: 135423176
• Molecular Formula: C23H18BrN9O6
• Molecular Weight: 596.36 g/mol
• Exact Mass: 595.06
• IUPAC Name: 2-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
• SMILES: COc1ccc(Nc2nc(NN=Cc3cc([N+](=O)[O-])cc(Br)c3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
• InChI: InChI=1S/C23H18BrN9O6/c1-39-18-8-4-15(5-9-18)27-22-28-21(26-14-2-6-16(7-3-14)32(35)36)29-23(30-22)31-25-12-13-10-17(33(37)38)11-19(24)20(13)34/h2-12,34H,1H3,(H3,26,27,28,29,30,31)
• InChIKey: GTJDBACCLOVSHS-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 202.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.36
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 2-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (CID 135423176) is 2-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.

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

The canonical SMILES for 2-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is COc1ccc(Nc2nc(NN=Cc3cc([N+](=O)[O-])cc(Br)c3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1.

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

The InChIKey is GTJDBACCLOVSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN9O6/c1-39-18-8-4-15(5-9-18)27-22-28-21(26-14-2-6-16(7-3-14)32(35)36)29-23(30-22)31-25-12-13-10-17(33(37)38)11-19(24)20(13)34/h2-12,34H,1H3,(H3,26,27,28,29,30,31).

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

2-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol has a molecular weight of 596.36 g/mol, XLogP of 5.10, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is sourced from PubChem (CID 135423176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).