2-N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine

C29H23BrFN7O — CID 50870627

About 2-N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine

2-N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 50870627) has the molecular formula C29H23BrFN7O and a molecular weight of 584.45 g/mol. Its IUPAC name is 2-N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 50870627
• Molecular Formula: C29H23BrFN7O
• Molecular Weight: 584.45 g/mol
• Exact Mass: 583.11
• IUPAC Name: 2-N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
• SMILES: Fc1ccc(COc2ccc(Br)cc2/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C29H23BrFN7O/c30-22-13-16-26(39-19-20-11-14-23(31)15-12-20)21(17-22)18-32-38-29-36-27(33-24-7-3-1-4-8-24)35-28(37-29)34-25-9-5-2-6-10-25/h1-18H,19H2,(H3,33,34,35,36,37,38)/b32-18+
• InChIKey: CENAMOHWKHFRLB-KCSSXMTESA-N
• XLogP: 7.29
• TPSA: 96.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.45
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine (CID 50870627) is 2-N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 2-N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is Fc1ccc(COc2ccc(Br)cc2/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1.

What is the InChIKey of 2-N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?

The InChIKey is CENAMOHWKHFRLB-KCSSXMTESA-N. The full InChI is InChI=1S/C29H23BrFN7O/c30-22-13-16-26(39-19-20-11-14-23(31)15-12-20)21(17-22)18-32-38-29-36-27(33-24-7-3-1-4-8-24)35-28(37-29)34-25-9-5-2-6-10-25/h1-18H,19H2,(H3,33,34,35,36,37,38)/b32-18+.

What are the key properties of 2-N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?

2-N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 584.45 g/mol, XLogP of 7.29, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 50870627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).