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

C51H31N3S — CID 155481419

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

2-dibenzothiophen-4-yl-4-(3-naphthalen-1-ylphenyl)-6-(3-phenanthren-9-ylphenyl)-1,3,5-triazine (PubChem CID 155481419) has the molecular formula C51H31N3S and a molecular weight of 717.90 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-(3-naphthalen-1-ylphenyl)-6-(3-phenanthren-9-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-(3-naphthalen-1-ylphenyl)-6-(3-phenanthren-9-ylphenyl)-1,3,5-triazine
• PubChem CID: 155481419
• Molecular Formula: C51H31N3S
• Molecular Weight: 717.90 g/mol
• Exact Mass: 717.22
• IUPAC Name: 2-dibenzothiophen-4-yl-4-(3-naphthalen-1-ylphenyl)-6-(3-phenanthren-9-ylphenyl)-1,3,5-triazine
• SMILES: c1cc(-c2nc(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)nc(-c3cccc4c3sc3ccccc34)n2)cc(-c2cccc3ccccc23)c1
• InChI: InChI=1S/C51H31N3S/c1-3-20-38-32(13-1)15-11-25-39(38)33-16-9-18-36(29-33)49-52-50(54-51(53-49)45-27-12-26-44-43-24-7-8-28-47(43)55-48(44)45)37-19-10-17-34(30-37)46-31-35-14-2-4-21-40(35)41-22-5-6-23-42(41)46/h1-31H
• InChIKey: WMSPICMPFKTGFR-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.90
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-dibenzothiophen-4-yl-4-(3-naphthalen-1-ylphenyl)-6-(3-phenanthren-9-ylphenyl)-1,3,5-triazine (CID 155481419) is 2-dibenzothiophen-4-yl-4-(3-naphthalen-1-ylphenyl)-6-(3-phenanthren-9-ylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzothiophen-4-yl-4-(3-naphthalen-1-ylphenyl)-6-(3-phenanthren-9-ylphenyl)-1,3,5-triazine is c1cc(-c2nc(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)nc(-c3cccc4c3sc3ccccc34)n2)cc(-c2cccc3ccccc23)c1.

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

The InChIKey is WMSPICMPFKTGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S/c1-3-20-38-32(13-1)15-11-25-39(38)33-16-9-18-36(29-33)49-52-50(54-51(53-49)45-27-12-26-44-43-24-7-8-28-47(43)55-48(44)45)37-19-10-17-34(30-37)46-31-35-14-2-4-21-40(35)41-22-5-6-23-42(41)46/h1-31H.

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

2-dibenzothiophen-4-yl-4-(3-naphthalen-1-ylphenyl)-6-(3-phenanthren-9-ylphenyl)-1,3,5-triazine has a molecular weight of 717.90 g/mol, XLogP of 14.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-4-yl-4-(3-naphthalen-1-ylphenyl)-6-(3-phenanthren-9-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 155481419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).