2-dibenzoselenophen-4-yl-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine

C39H25N3Se — CID 164943489

About 2-dibenzoselenophen-4-yl-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine

2-dibenzoselenophen-4-yl-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 164943489) has the molecular formula C39H25N3Se and a molecular weight of 614.61 g/mol. Its IUPAC name is 2-dibenzoselenophen-4-yl-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzoselenophen-4-yl-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 164943489
• Molecular Formula: C39H25N3Se
• Molecular Weight: 614.61 g/mol
• Exact Mass: 615.12
• IUPAC Name: 2-dibenzoselenophen-4-yl-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5c4[se]c4ccccc45)n3)cc2)cc1
• InChI: InChI=1S/C39H25N3Se/c1-3-11-26(12-4-1)28-21-23-29(24-22-28)37-40-38(31-16-9-15-30(25-31)27-13-5-2-6-14-27)42-39(41-37)34-19-10-18-33-32-17-7-8-20-35(32)43-36(33)34/h1-25H
• InChIKey: MPPOXCDDWFDORU-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.61
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-dibenzoselenophen-4-yl-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-dibenzoselenophen-4-yl-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 164943489) is 2-dibenzoselenophen-4-yl-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzoselenophen-4-yl-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzoselenophen-4-yl-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5c4[se]c4ccccc45)n3)cc2)cc1.

What is the InChIKey of 2-dibenzoselenophen-4-yl-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is MPPOXCDDWFDORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3Se/c1-3-11-26(12-4-1)28-21-23-29(24-22-28)37-40-38(31-16-9-15-30(25-31)27-13-5-2-6-14-27)42-39(41-37)34-19-10-18-33-32-17-7-8-20-35(32)43-36(33)34/h1-25H.

What are the key properties of 2-dibenzoselenophen-4-yl-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?

2-dibenzoselenophen-4-yl-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 614.61 g/mol, XLogP of 9.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzoselenophen-4-yl-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164943489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).