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

C23H19IN8O3 — CID 52944175

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

2-N-[(3-iodophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 52944175) has the molecular formula C23H19IN8O3 and a molecular weight of 582.36 g/mol. Its IUPAC name is 2-N-[(3-iodophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N-[(3-iodophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 52944175
• Molecular Formula: C23H19IN8O3
• Molecular Weight: 582.36 g/mol
• Exact Mass: 582.06
• IUPAC Name: 2-N-[(3-iodophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: COc1ccc(Nc2nc(NN=Cc3cccc(I)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
• InChI: InChI=1S/C23H19IN8O3/c1-35-20-11-7-18(8-12-20)27-22-28-21(26-17-5-9-19(10-6-17)32(33)34)29-23(30-22)31-25-14-15-3-2-4-16(24)13-15/h2-14H,1H3,(H3,26,27,28,29,30,31)
• InChIKey: RYUMZYSXVHLWDY-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 139.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.36
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(3-iodophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N-[(3-iodophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (CID 52944175) is 2-N-[(3-iodophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.

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

The canonical SMILES for 2-N-[(3-iodophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is COc1ccc(Nc2nc(NN=Cc3cccc(I)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1.

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

The InChIKey is RYUMZYSXVHLWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19IN8O3/c1-35-20-11-7-18(8-12-20)27-22-28-21(26-17-5-9-19(10-6-17)32(33)34)29-23(30-22)31-25-14-15-3-2-4-16(24)13-15/h2-14H,1H3,(H3,26,27,28,29,30,31).

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

2-N-[(3-iodophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 582.36 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(3-iodophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 52944175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).