2-N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine

C26H19IN8O3 — CID 6029132

About 2-N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine

2-N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 6029132) has the molecular formula C26H19IN8O3 and a molecular weight of 618.40 g/mol. Its IUPAC name is 2-N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 6029132
• Molecular Formula: C26H19IN8O3
• Molecular Weight: 618.40 g/mol
• Exact Mass: 618.06
• IUPAC Name: 2-N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
• SMILES: O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3ccc(-c4ccc(I)cc4)o3)nc(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C26H19IN8O3/c27-18-8-6-17(7-9-18)23-15-14-22(38-23)16-28-34-26-32-24(29-19-4-2-1-3-5-19)31-25(33-26)30-20-10-12-21(13-11-20)35(36)37/h1-16H,(H3,29,30,31,32,33,34)/b28-16-
• InChIKey: AJZJSINVRDADQB-NTFVMDSBSA-N
• XLogP: 6.58
• TPSA: 143.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.40
LogP ≤ 5	6.58
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-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine (CID 6029132) is 2-N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine.

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

The canonical SMILES for 2-N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine is O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3ccc(-c4ccc(I)cc4)o3)nc(Nc3ccccc3)n2)cc1.

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

The InChIKey is AJZJSINVRDADQB-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H19IN8O3/c27-18-8-6-17(7-9-18)23-15-14-22(38-23)16-28-34-26-32-24(29-19-4-2-1-3-5-19)31-25(33-26)30-20-10-12-21(13-11-20)35(36)37/h1-16H,(H3,29,30,31,32,33,34)/b28-16-.

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

2-N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 618.40 g/mol, XLogP of 6.58, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 6029132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).