2,4-di(dibenzothiophen-4-yl)-6-(2-phenanthren-9-ylphenyl)-1,3,5-triazine

C47H27N3S2 — CID 167349299

About 2,4-di(dibenzothiophen-4-yl)-6-(2-phenanthren-9-ylphenyl)-1,3,5-triazine

2,4-di(dibenzothiophen-4-yl)-6-(2-phenanthren-9-ylphenyl)-1,3,5-triazine (PubChem CID 167349299) has the molecular formula C47H27N3S2 and a molecular weight of 697.89 g/mol. Its IUPAC name is 2,4-di(dibenzothiophen-4-yl)-6-(2-phenanthren-9-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-di(dibenzothiophen-4-yl)-6-(2-phenanthren-9-ylphenyl)-1,3,5-triazine
• PubChem CID: 167349299
• Molecular Formula: C47H27N3S2
• Molecular Weight: 697.89 g/mol
• Exact Mass: 697.16
• IUPAC Name: 2,4-di(dibenzothiophen-4-yl)-6-(2-phenanthren-9-ylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2cc3ccccc3c3ccccc23)c(-c2nc(-c3cccc4c3sc3ccccc34)nc(-c3cccc4c3sc3ccccc34)n2)c1
• InChI: InChI=1S/C47H27N3S2/c1-2-14-29-28(13-1)27-40(31-16-4-3-15-30(29)31)32-17-5-6-20-37(32)45-48-46(38-23-11-21-35-33-18-7-9-25-41(33)51-43(35)38)50-47(49-45)39-24-12-22-36-34-19-8-10-26-42(34)52-44(36)39/h1-27H
• InChIKey: ITTCQOKBBJSSAZ-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 38.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.89
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-di(dibenzothiophen-4-yl)-6-(2-phenanthren-9-ylphenyl)-1,3,5-triazine?

The IUPAC name of 2,4-di(dibenzothiophen-4-yl)-6-(2-phenanthren-9-ylphenyl)-1,3,5-triazine (CID 167349299) is 2,4-di(dibenzothiophen-4-yl)-6-(2-phenanthren-9-ylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2,4-di(dibenzothiophen-4-yl)-6-(2-phenanthren-9-ylphenyl)-1,3,5-triazine?

The canonical SMILES for 2,4-di(dibenzothiophen-4-yl)-6-(2-phenanthren-9-ylphenyl)-1,3,5-triazine is c1ccc(-c2cc3ccccc3c3ccccc23)c(-c2nc(-c3cccc4c3sc3ccccc34)nc(-c3cccc4c3sc3ccccc34)n2)c1.

What is the InChIKey of 2,4-di(dibenzothiophen-4-yl)-6-(2-phenanthren-9-ylphenyl)-1,3,5-triazine?

The InChIKey is ITTCQOKBBJSSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3S2/c1-2-14-29-28(13-1)27-40(31-16-4-3-15-30(29)31)32-17-5-6-20-37(32)45-48-46(38-23-11-21-35-33-18-7-9-25-41(33)51-43(35)38)50-47(49-45)39-24-12-22-36-34-19-8-10-26-42(34)52-44(36)39/h1-27H.

What are the key properties of 2,4-di(dibenzothiophen-4-yl)-6-(2-phenanthren-9-ylphenyl)-1,3,5-triazine?

2,4-di(dibenzothiophen-4-yl)-6-(2-phenanthren-9-ylphenyl)-1,3,5-triazine has a molecular weight of 697.89 g/mol, XLogP of 13.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-di(dibenzothiophen-4-yl)-6-(2-phenanthren-9-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167349299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).