2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylphenyl)-1,3,5-triazine

C57H35N3S — CID 139442140

About 2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylphenyl)-1,3,5-triazine

2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 139442140) has the molecular formula C57H35N3S and a molecular weight of 794.00 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylphenyl)-1,3,5-triazine
• PubChem CID: 139442140
• Molecular Formula: C57H35N3S
• Molecular Weight: 794.00 g/mol
• Exact Mass: 793.26
• IUPAC Name: 2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccccc2-c2nc(-c3ccc4cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)ccc4c3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C57H35N3S/c1-3-16-36(17-4-1)42-20-7-12-26-49(42)56-58-55(59-57(60-56)50-28-15-27-48-43-21-13-14-29-51(43)61-54(48)50)41-33-31-38-34-40(32-30-39(38)35-41)53-46-24-10-8-22-44(46)52(37-18-5-2-6-19-37)45-23-9-11-25-47(45)53/h1-35H
• InChIKey: HFRHWXKDXLWOMY-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.00
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylphenyl)-1,3,5-triazine (CID 139442140) is 2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccccc2-c2nc(-c3ccc4cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)ccc4c3)nc(-c3cccc4c3sc3ccccc34)n2)cc1.

What is the InChIKey of 2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylphenyl)-1,3,5-triazine?

The InChIKey is HFRHWXKDXLWOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3S/c1-3-16-36(17-4-1)42-20-7-12-26-49(42)56-58-55(59-57(60-56)50-28-15-27-48-43-21-13-14-29-51(43)61-54(48)50)41-33-31-38-34-40(32-30-39(38)35-41)53-46-24-10-8-22-44(46)52(37-18-5-2-6-19-37)45-23-9-11-25-47(45)53/h1-35H.

What are the key properties of 2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylphenyl)-1,3,5-triazine?

2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 794.00 g/mol, XLogP of 15.70, 6 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-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 139442140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).