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

C29H24ClN7O — CID 3721350

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

2-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 3721350) has the molecular formula C29H24ClN7O and a molecular weight of 522.01 g/mol. Its IUPAC name is 2-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 3721350
• Molecular Formula: C29H24ClN7O
• Molecular Weight: 522.01 g/mol
• Exact Mass: 521.17
• IUPAC Name: 2-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
• SMILES: Clc1ccccc1COc1ccc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C29H24ClN7O/c30-26-14-8-7-9-22(26)20-38-25-17-15-21(16-18-25)19-31-37-29-35-27(32-23-10-3-1-4-11-23)34-28(36-29)33-24-12-5-2-6-13-24/h1-19H,20H2,(H3,32,33,34,35,36,37)
• InChIKey: DZHYMEJILOCEHN-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 96.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.01
LogP ≤ 5	7.04
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-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine (CID 3721350) is 2-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine.

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

The canonical SMILES for 2-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is Clc1ccccc1COc1ccc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1.

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

The InChIKey is DZHYMEJILOCEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN7O/c30-26-14-8-7-9-22(26)20-38-25-17-15-21(16-18-25)19-31-37-29-35-27(32-23-10-3-1-4-11-23)34-28(36-29)33-24-12-5-2-6-13-24/h1-19H,20H2,(H3,32,33,34,35,36,37).

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

2-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 522.01 g/mol, XLogP of 7.04, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 3721350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).