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

C55H33N3S — CID 155480914

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

2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine (PubChem CID 155480914) has the molecular formula C55H33N3S and a molecular weight of 767.96 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine
• PubChem CID: 155480914
• Molecular Formula: C55H33N3S
• Molecular Weight: 767.96 g/mol
• Exact Mass: 767.24
• IUPAC Name: 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine
• SMILES: c1ccc2c(-c3ccc(-c4nc(-c5ccc(-c6cc7ccccc7c7ccccc67)c6ccccc56)nc(-c5cccc6c5sc5ccccc56)n4)cc3)cccc2c1
• InChI: InChI=1S/C55H33N3S/c1-3-16-38-34(13-1)15-11-23-39(38)35-27-29-36(30-28-35)53-56-54(58-55(57-53)49-25-12-24-47-46-22-9-10-26-51(46)59-52(47)49)48-32-31-45(42-19-6-7-20-43(42)48)50-33-37-14-2-4-17-40(37)41-18-5-8-21-44(41)50/h1-33H
• InChIKey: AZYJWZHXABPLAI-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.96
LogP ≤ 5	15.19
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-(4-naphthalen-1-ylphenyl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine (CID 155480914) is 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine is c1ccc2c(-c3ccc(-c4nc(-c5ccc(-c6cc7ccccc7c7ccccc67)c6ccccc56)nc(-c5cccc6c5sc5ccccc56)n4)cc3)cccc2c1.

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

The InChIKey is AZYJWZHXABPLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3S/c1-3-16-38-34(13-1)15-11-23-39(38)35-27-29-36(30-28-35)53-56-54(58-55(57-53)49-25-12-24-47-46-22-9-10-26-51(46)59-52(47)49)48-32-31-45(42-19-6-7-20-43(42)48)50-33-37-14-2-4-17-40(37)41-18-5-8-21-44(41)50/h1-33H.

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

2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine has a molecular weight of 767.96 g/mol, XLogP of 15.19, 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-(4-naphthalen-1-ylphenyl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine is sourced from PubChem (CID 155480914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).