2-dibenzoselenophen-4-yl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine

C58H35N3Se — CID 171445740

About 2-dibenzoselenophen-4-yl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine

2-dibenzoselenophen-4-yl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine (PubChem CID 171445740) has the molecular formula C58H35N3Se and a molecular weight of 852.90 g/mol. Its IUPAC name is 2-dibenzoselenophen-4-yl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzoselenophen-4-yl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
• PubChem CID: 171445740
• Molecular Formula: C58H35N3Se
• Molecular Weight: 852.90 g/mol
• Exact Mass: 853.20
• IUPAC Name: 2-dibenzoselenophen-4-yl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3cccc(-c4nc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)nc(-c5cccc6c5[se]c5ccccc56)n4)c3)cc2)cc1
• InChI: InChI=1S/C58H35N3Se/c1-2-15-36(16-3-1)37-31-33-38(34-32-37)39-17-12-18-40(35-39)55-59-56(61-57(60-55)47-25-13-23-44-43-21-7-11-30-52(43)62-54(44)47)46-24-14-29-51-53(46)45-22-6-10-28-50(45)58(51)48-26-8-4-19-41(48)42-20-5-9-27-49(42)58/h1-35H
• InChIKey: NFYQFLVAJOTKBW-UHFFFAOYSA-N
• XLogP: 13.91
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.90
LogP ≤ 5	13.91
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-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine?

The IUPAC name of 2-dibenzoselenophen-4-yl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine (CID 171445740) is 2-dibenzoselenophen-4-yl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzoselenophen-4-yl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzoselenophen-4-yl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine is c1ccc(-c2ccc(-c3cccc(-c4nc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)nc(-c5cccc6c5[se]c5ccccc56)n4)c3)cc2)cc1.

What is the InChIKey of 2-dibenzoselenophen-4-yl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine?

The InChIKey is NFYQFLVAJOTKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3Se/c1-2-15-36(16-3-1)37-31-33-38(34-32-37)39-17-12-18-40(35-39)55-59-56(61-57(60-55)47-25-13-23-44-43-21-7-11-30-52(43)62-54(44)47)46-24-14-29-51-53(46)45-22-6-10-28-50(45)58(51)48-26-8-4-19-41(48)42-20-5-9-27-49(42)58/h1-35H.

What are the key properties of 2-dibenzoselenophen-4-yl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine?

2-dibenzoselenophen-4-yl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine has a molecular weight of 852.90 g/mol, XLogP of 13.91, 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-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine is sourced from PubChem (CID 171445740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).