2-N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine

C23H18Br2N8O3 — CID 171979391

About 2-N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine

2-N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 171979391) has the molecular formula C23H18Br2N8O3 and a molecular weight of 614.26 g/mol. Its IUPAC name is 2-N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 171979391
• Molecular Formula: C23H18Br2N8O3
• Molecular Weight: 614.26 g/mol
• Exact Mass: 611.99
• IUPAC Name: 2-N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
• SMILES: COc1c(Br)cc(Br)cc1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1
• InChI: InChI=1S/C23H18Br2N8O3/c1-36-20-14(11-15(24)12-19(20)25)13-26-32-23-30-21(27-16-5-3-2-4-6-16)29-22(31-23)28-17-7-9-18(10-8-17)33(34)35/h2-13H,1H3,(H3,27,28,29,30,31,32)/b26-13+
• InChIKey: AJFZLMPNMVPDSS-LGJNPRDNSA-N
• XLogP: 6.25
• TPSA: 139.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.26
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine (CID 171979391) is 2-N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 2-N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine is COc1c(Br)cc(Br)cc1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1.

What is the InChIKey of 2-N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?

The InChIKey is AJFZLMPNMVPDSS-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H18Br2N8O3/c1-36-20-14(11-15(24)12-19(20)25)13-26-32-23-30-21(27-16-5-3-2-4-6-16)29-22(31-23)28-17-7-9-18(10-8-17)33(34)35/h2-13H,1H3,(H3,27,28,29,30,31,32)/b26-13+.

What are the key properties of 2-N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?

2-N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 614.26 g/mol, XLogP of 6.25, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 171979391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).