2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-[7-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]-1,3,5-triazine

C61H37N3S — CID 155480726

About 2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-[7-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]-1,3,5-triazine

2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-[7-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]-1,3,5-triazine (PubChem CID 155480726) has the molecular formula C61H37N3S and a molecular weight of 844.06 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-[7-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-[7-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]-1,3,5-triazine
• PubChem CID: 155480726
• Molecular Formula: C61H37N3S
• Molecular Weight: 844.06 g/mol
• Exact Mass: 843.27
• IUPAC Name: 2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-[7-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2ccc3ccc(-c4ccc5cccc(-c6nc(-c7c(-c8cccc9ccccc89)ccc8ccccc78)nc(-c7cccc8c7sc7ccccc78)n6)c5c4)cc3c2)cc1
• InChI: InChI=1S/C61H37N3S/c1-2-13-38(14-3-1)43-30-27-39-28-31-44(36-46(39)35-43)45-32-29-42-18-11-24-53(55(42)37-45)59-62-60(54-25-12-23-52-50-21-8-9-26-56(50)65-58(52)54)64-61(63-59)57-48-20-7-5-16-41(48)33-34-51(57)49-22-10-17-40-15-4-6-19-47(40)49/h1-37H
• InChIKey: NXYFNRCMXONUPO-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

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-[7-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-[7-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]-1,3,5-triazine (CID 155480726) is 2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-[7-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-[7-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-[7-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]-1,3,5-triazine is c1ccc(-c2ccc3ccc(-c4ccc5cccc(-c6nc(-c7c(-c8cccc9ccccc89)ccc8ccccc78)nc(-c7cccc8c7sc7ccccc78)n6)c5c4)cc3c2)cc1.

What is the InChIKey of 2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-[7-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]-1,3,5-triazine?

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

What are the key properties of 2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-[7-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]-1,3,5-triazine?

2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-[7-(7-phenylnaphthalen-2-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-(2-naphthalen-1-ylnaphthalen-1-yl)-6-[7-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]-1,3,5-triazine is sourced from PubChem (CID 155480726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).