2-(6-chrysen-3-yldibenzoselenophen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-chrysen-3-ylphenyl)-4-dibenzoselenophen-4-yl-6-phenyl-1,3,5-triazine

C90H54N6Se2 — CID 167543310

About 2-(6-chrysen-3-yldibenzoselenophen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-chrysen-3-ylphenyl)-4-dibenzoselenophen-4-yl-6-phenyl-1,3,5-triazine

2-(6-chrysen-3-yldibenzoselenophen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-chrysen-3-ylphenyl)-4-dibenzoselenophen-4-yl-6-phenyl-1,3,5-triazine (PubChem CID 167543310) has the molecular formula C90H54N6Se2 and a molecular weight of 1377.38 g/mol. Its IUPAC name is 2-(6-chrysen-3-yldibenzoselenophen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-chrysen-3-ylphenyl)-4-dibenzoselenophen-4-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(6-chrysen-3-yldibenzoselenophen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-chrysen-3-ylphenyl)-4-dibenzoselenophen-4-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 167543310
• Molecular Formula: C90H54N6Se2
• Molecular Weight: 1377.38 g/mol
• Exact Mass: 1378.27
• IUPAC Name: 2-(6-chrysen-3-yldibenzoselenophen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-chrysen-3-ylphenyl)-4-dibenzoselenophen-4-yl-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3)nc(-c3cccc4c3[se]c3ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4[se]c5c(-c6ccc7ccc8c9ccccc9ccc8c7c6)cccc5c34)n2)cc1
• InChI: InChI=1S/2C45H27N3Se/c1-3-12-30(13-4-1)43-46-44(31-14-5-2-6-15-31)48-45(47-43)38-19-10-20-40-41(38)37-18-9-17-34(42(37)49-40)32-22-21-29-24-25-35-33-16-8-7-11-28(33)23-26-36(35)39(29)27-32;1-2-10-31(11-3-1)43-46-44(48-45(47-43)39-15-8-14-38-37-13-6-7-16-41(37)49-42(38)39)32-20-17-28(18-21-32)33-22-19-30-24-25-35-34-12-5-4-9-29(34)23-26-36(35)40(30)27-33/h2*1-27H
• InChIKey: BLYYRVOZGJOPQQ-UHFFFAOYSA-N
• XLogP: 22.73
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1377.38
LogP ≤ 5	22.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-chrysen-3-yldibenzoselenophen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-chrysen-3-ylphenyl)-4-dibenzoselenophen-4-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(6-chrysen-3-yldibenzoselenophen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-chrysen-3-ylphenyl)-4-dibenzoselenophen-4-yl-6-phenyl-1,3,5-triazine (CID 167543310) is 2-(6-chrysen-3-yldibenzoselenophen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-chrysen-3-ylphenyl)-4-dibenzoselenophen-4-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(6-chrysen-3-yldibenzoselenophen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-chrysen-3-ylphenyl)-4-dibenzoselenophen-4-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(6-chrysen-3-yldibenzoselenophen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-chrysen-3-ylphenyl)-4-dibenzoselenophen-4-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3)nc(-c3cccc4c3[se]c3ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4[se]c5c(-c6ccc7ccc8c9ccccc9ccc8c7c6)cccc5c34)n2)cc1.

What is the InChIKey of 2-(6-chrysen-3-yldibenzoselenophen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-chrysen-3-ylphenyl)-4-dibenzoselenophen-4-yl-6-phenyl-1,3,5-triazine?

The InChIKey is BLYYRVOZGJOPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C45H27N3Se/c1-3-12-30(13-4-1)43-46-44(31-14-5-2-6-15-31)48-45(47-43)38-19-10-20-40-41(38)37-18-9-17-34(42(37)49-40)32-22-21-29-24-25-35-33-16-8-7-11-28(33)23-26-36(35)39(29)27-32;1-2-10-31(11-3-1)43-46-44(48-45(47-43)39-15-8-14-38-37-13-6-7-16-41(37)49-42(38)39)32-20-17-28(18-21-32)33-22-19-30-24-25-35-34-12-5-4-9-29(34)23-26-36(35)40(30)27-33/h2*1-27H.

What are the key properties of 2-(6-chrysen-3-yldibenzoselenophen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-chrysen-3-ylphenyl)-4-dibenzoselenophen-4-yl-6-phenyl-1,3,5-triazine?

2-(6-chrysen-3-yldibenzoselenophen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-chrysen-3-ylphenyl)-4-dibenzoselenophen-4-yl-6-phenyl-1,3,5-triazine has a molecular weight of 1377.38 g/mol, XLogP of 22.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chrysen-3-yldibenzoselenophen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-chrysen-3-ylphenyl)-4-dibenzoselenophen-4-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167543310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).