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

C61H37N3S — CID 176632131

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

2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-1-yl)naphthalen-2-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine (PubChem CID 176632131) has the molecular formula C61H37N3S and a molecular weight of 844.06 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-1-yl)naphthalen-2-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-1-yl)naphthalen-2-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
• PubChem CID: 176632131
• Molecular Formula: C61H37N3S
• Molecular Weight: 844.06 g/mol
• Exact Mass: 843.27
• IUPAC Name: 2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-1-yl)naphthalen-2-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc5cc(-c6cccc7c(-c8ccccc8)c8ccccc8cc67)ccc5c4)nc(-c4cccc5c4sc4ccccc45)n3)c3ccccc23)cc1
• InChI: InChI=1S/C61H37N3S/c1-3-15-38(16-4-1)46-33-34-53(49-22-10-9-21-48(46)49)60-62-59(63-61(64-60)54-27-14-26-52-50-23-11-12-28-56(50)65-58(52)54)44-32-30-40-35-43(31-29-41(40)36-44)45-24-13-25-51-55(45)37-42-19-7-8-20-47(42)57(51)39-17-5-2-6-18-39/h1-37H
• InChIKey: QZCNOXVXEKZHPN-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-[6-(10-phenylanthracen-1-yl)naphthalen-2-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-1-yl)naphthalen-2-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine (CID 176632131) is 2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-1-yl)naphthalen-2-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-1-yl)naphthalen-2-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc5cc(-c6cccc7c(-c8ccccc8)c8ccccc8cc67)ccc5c4)nc(-c4cccc5c4sc4ccccc45)n3)c3ccccc23)cc1.

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

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

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

2-dibenzothiophen-4-yl-4-[6-(10-phenylanthracen-1-yl)naphthalen-2-yl]-6-(4-phenylnaphthalen-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-[6-(10-phenylanthracen-1-yl)naphthalen-2-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine is sourced from PubChem (CID 176632131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).