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

C57H35N3S — CID 155481329

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

2-dibenzothiophen-4-yl-4-[4-(4-phenanthren-9-ylphenyl)naphthalen-1-yl]-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 155481329) has the molecular formula C57H35N3S and a molecular weight of 794.00 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-[4-(4-phenanthren-9-ylphenyl)naphthalen-1-yl]-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-[4-(4-phenanthren-9-ylphenyl)naphthalen-1-yl]-6-(2-phenylphenyl)-1,3,5-triazine
• PubChem CID: 155481329
• Molecular Formula: C57H35N3S
• Molecular Weight: 794.00 g/mol
• Exact Mass: 793.26
• IUPAC Name: 2-dibenzothiophen-4-yl-4-[4-(4-phenanthren-9-ylphenyl)naphthalen-1-yl]-6-(2-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccccc2-c2nc(-c3ccc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4ccccc34)nc(-c3cccc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C57H35N3S/c1-2-15-36(16-3-1)40-18-6-11-25-49(40)55-58-56(60-57(59-55)51-27-14-26-48-47-24-12-13-28-53(47)61-54(48)51)50-34-33-42(44-21-7-9-22-45(44)50)37-29-31-38(32-30-37)52-35-39-17-4-5-19-41(39)43-20-8-10-23-46(43)52/h1-35H
• InChIKey: MDKHHLKNZVXRFX-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_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-dibenzothiophen-4-yl-4-[4-(4-phenanthren-9-ylphenyl)naphthalen-1-yl]-6-(2-phenylphenyl)-1,3,5-triazine (CID 155481329) is 2-dibenzothiophen-4-yl-4-[4-(4-phenanthren-9-ylphenyl)naphthalen-1-yl]-6-(2-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzothiophen-4-yl-4-[4-(4-phenanthren-9-ylphenyl)naphthalen-1-yl]-6-(2-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccccc2-c2nc(-c3ccc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4ccccc34)nc(-c3cccc4c3sc3ccccc34)n2)cc1.

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

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

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

2-dibenzothiophen-4-yl-4-[4-(4-phenanthren-9-ylphenyl)naphthalen-1-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-[4-(4-phenanthren-9-ylphenyl)naphthalen-1-yl]-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 155481329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).