2-(6-chrysen-2-yldibenzoselenophen-4-yl)-4,6-diphenyl-1,3,5-triazine

C45H27N3Se — CID 164943697

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

2-(6-chrysen-2-yldibenzoselenophen-4-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 164943697) has the molecular formula C45H27N3Se and a molecular weight of 688.69 g/mol. Its IUPAC name is 2-(6-chrysen-2-yldibenzoselenophen-4-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(6-chrysen-2-yldibenzoselenophen-4-yl)-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 164943697
• Molecular Formula: C45H27N3Se
• Molecular Weight: 688.69 g/mol
• Exact Mass: 689.14
• IUPAC Name: 2-(6-chrysen-2-yldibenzoselenophen-4-yl)-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3[se]c3c(-c5ccc6c(ccc7c8ccccc8ccc67)c5)cccc34)n2)cc1
• InChI: InChI=1S/C45H27N3Se/c1-3-12-29(13-4-1)43-46-44(30-14-5-2-6-15-30)48-45(47-43)40-20-10-19-39-38-18-9-17-35(41(38)49-42(39)40)32-22-24-34-31(27-32)23-26-36-33-16-8-7-11-28(33)21-25-37(34)36/h1-27H
• InChIKey: PCEPGIROJAQKDR-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.69
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-2-yldibenzoselenophen-4-yl)-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-(6-chrysen-2-yldibenzoselenophen-4-yl)-4,6-diphenyl-1,3,5-triazine (CID 164943697) is 2-(6-chrysen-2-yldibenzoselenophen-4-yl)-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-(6-chrysen-2-yldibenzoselenophen-4-yl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3[se]c3c(-c5ccc6c(ccc7c8ccccc8ccc67)c5)cccc34)n2)cc1.

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

The InChIKey is PCEPGIROJAQKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3Se/c1-3-12-29(13-4-1)43-46-44(30-14-5-2-6-15-30)48-45(47-43)40-20-10-19-39-38-18-9-17-35(41(38)49-42(39)40)32-22-24-34-31(27-32)23-26-36-33-16-8-7-11-28(33)21-25-37(34)36/h1-27H.

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

2-(6-chrysen-2-yldibenzoselenophen-4-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 688.69 g/mol, XLogP of 11.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chrysen-2-yldibenzoselenophen-4-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 164943697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).