N-[(1Z,3E)-4-[3-(5a,9a-dihydrodibenzofuran-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]buta-1,3-dienyl]methanimine

C38H28N4O — CID 163715029

About N-[(1Z,3E)-4-[3-(5a,9a-dihydrodibenzofuran-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]buta-1,3-dienyl]methanimine

N-[(1Z,3E)-4-[3-(5a,9a-dihydrodibenzofuran-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]buta-1,3-dienyl]methanimine (PubChem CID 163715029) has the molecular formula C38H28N4O and a molecular weight of 556.67 g/mol. Its IUPAC name is N-[(1Z,3E)-4-[3-(5a,9a-dihydrodibenzofuran-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]buta-1,3-dienyl]methanimine.

Molecular Properties

• Compound Name: N-[(1Z,3E)-4-[3-(5a,9a-dihydrodibenzofuran-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]buta-1,3-dienyl]methanimine
• PubChem CID: 163715029
• Molecular Formula: C38H28N4O
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.23
• IUPAC Name: N-[(1Z,3E)-4-[3-(5a,9a-dihydrodibenzofuran-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]buta-1,3-dienyl]methanimine
• SMILES: C=N/C=C\C=C\c1cc(-c2ccc3c(c2)C2C=CC=CC2O3)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C38H28N4O/c1-39-21-11-10-12-26-22-30(29-19-20-35-33(25-29)32-17-8-9-18-34(32)43-35)24-31(23-26)38-41-36(27-13-4-2-5-14-27)40-37(42-38)28-15-6-3-7-16-28/h2-25,32,34H,1H2/b12-10+,21-11-
• InChIKey: KMPFVUAEBZVCIZ-ACQMRMIHSA-N
• XLogP: 8.74
• TPSA: 60.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-4-[3-(5a,9a-dihydrodibenzofuran-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]buta-1,3-dienyl]methanimine?

The IUPAC name of N-[(1Z,3E)-4-[3-(5a,9a-dihydrodibenzofuran-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]buta-1,3-dienyl]methanimine (CID 163715029) is N-[(1Z,3E)-4-[3-(5a,9a-dihydrodibenzofuran-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]buta-1,3-dienyl]methanimine.

What is the SMILES notation for N-[(1Z,3E)-4-[3-(5a,9a-dihydrodibenzofuran-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]buta-1,3-dienyl]methanimine?

The canonical SMILES for N-[(1Z,3E)-4-[3-(5a,9a-dihydrodibenzofuran-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]buta-1,3-dienyl]methanimine is C=N/C=C\C=C\c1cc(-c2ccc3c(c2)C2C=CC=CC2O3)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

What is the InChIKey of N-[(1Z,3E)-4-[3-(5a,9a-dihydrodibenzofuran-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]buta-1,3-dienyl]methanimine?

The InChIKey is KMPFVUAEBZVCIZ-ACQMRMIHSA-N. The full InChI is InChI=1S/C38H28N4O/c1-39-21-11-10-12-26-22-30(29-19-20-35-33(25-29)32-17-8-9-18-34(32)43-35)24-31(23-26)38-41-36(27-13-4-2-5-14-27)40-37(42-38)28-15-6-3-7-16-28/h2-25,32,34H,1H2/b12-10+,21-11-.

What are the key properties of N-[(1Z,3E)-4-[3-(5a,9a-dihydrodibenzofuran-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]buta-1,3-dienyl]methanimine?

N-[(1Z,3E)-4-[3-(5a,9a-dihydrodibenzofuran-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]buta-1,3-dienyl]methanimine has a molecular weight of 556.67 g/mol, XLogP of 8.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1Z,3E)-4-[3-(5a,9a-dihydrodibenzofuran-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]buta-1,3-dienyl]methanimine is sourced from PubChem (CID 163715029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).