2-dibenzothiophen-4-yl-4-phenyl-6-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]-1,3,5-triazine

C61H37N3S — CID 139441835

About 2-dibenzothiophen-4-yl-4-phenyl-6-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]-1,3,5-triazine

2-dibenzothiophen-4-yl-4-phenyl-6-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]-1,3,5-triazine (PubChem CID 139441835) has the molecular formula C61H37N3S and a molecular weight of 844.06 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-phenyl-6-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-phenyl-6-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]-1,3,5-triazine
• PubChem CID: 139441835
• Molecular Formula: C61H37N3S
• Molecular Weight: 844.06 g/mol
• Exact Mass: 843.27
• IUPAC Name: 2-dibenzothiophen-4-yl-4-phenyl-6-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6ccccc6)c6ccccc56)c5ccccc45)c4ccccc34)nc(-c3cccc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C61H37N3S/c1-3-18-38(19-4-1)40-34-35-50(42-23-8-7-22-41(40)42)56-46-27-11-13-29-48(46)57(49-30-14-12-28-47(49)56)51-36-37-53(44-25-10-9-24-43(44)51)60-62-59(39-20-5-2-6-21-39)63-61(64-60)54-32-17-31-52-45-26-15-16-33-55(45)65-58(52)54/h1-37H
• InChIKey: WIJIUHITHVWHRN-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.06
LogP ≤ 5	16.85
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-phenyl-6-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-4-yl-4-phenyl-6-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]-1,3,5-triazine (CID 139441835) is 2-dibenzothiophen-4-yl-4-phenyl-6-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzothiophen-4-yl-4-phenyl-6-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6ccccc6)c6ccccc56)c5ccccc45)c4ccccc34)nc(-c3cccc4c3sc3ccccc34)n2)cc1.

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

The InChIKey is WIJIUHITHVWHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N3S/c1-3-18-38(19-4-1)40-34-35-50(42-23-8-7-22-41(40)42)56-46-27-11-13-29-48(46)57(49-30-14-12-28-47(49)56)51-36-37-53(44-25-10-9-24-43(44)51)60-62-59(39-20-5-2-6-21-39)63-61(64-60)54-32-17-31-52-45-26-15-16-33-55(45)65-58(52)54/h1-37H.

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

2-dibenzothiophen-4-yl-4-phenyl-6-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]-1,3,5-triazine has a molecular weight of 844.06 g/mol, XLogP of 16.85, 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-phenyl-6-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]-1,3,5-triazine is sourced from PubChem (CID 139441835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).