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

C₆₁H₃₇N₃OS — CID 155096659

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

2-naphthalen-2-yl-4-[6-(2-phenylphenyl)dibenzofuran-4-yl]-6-[6-(3-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine (PubChem CID 155096659) has the molecular formula C₆₁H₃₇N₃OS and a molecular weight of 860.05 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-[6-(2-phenylphenyl)dibenzofuran-4-yl]-6-[6-(3-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-4-[6-(2-phenylphenyl)dibenzofuran-4-yl]-6-[6-(3-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine
• PubChem CID: 155096659
• Molecular Formula: C₆₁H₃₇N₃OS
• Molecular Weight: 860.05 g/mol
• Exact Mass: 859.27
• IUPAC Name: 2-naphthalen-2-yl-4-[6-(2-phenylphenyl)dibenzofuran-4-yl]-6-[6-(3-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2cccc(-c3cccc4c3sc3c(-c5nc(-c6ccc7ccccc7c6)nc(-c6cccc7c6oc6c(-c8ccccc8-c8ccccc8)cccc67)n5)cccc34)c2)cc1
• InChI: InChI=1S/C61H37N3OS/c1-3-16-38(17-4-1)42-22-11-23-43(36-42)46-26-12-30-51-52-31-15-33-54(58(52)66-57(46)51)61-63-59(44-35-34-39-18-7-8-21-41(39)37-44)62-60(64-61)53-32-14-29-50-49-28-13-27-48(55(49)65-56(50)53)47-25-10-9-24-45(47)40-19-5-2-6-20-40/h1-37H
• InChIKey: JFYYLIDGZSRAKI-UHFFFAOYSA-N
• XLogP: 16.96
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.05
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-naphthalen-2-yl-4-[6-(2-phenylphenyl)dibenzofuran-4-yl]-6-[6-(3-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine (CID 155096659) is 2-naphthalen-2-yl-4-[6-(2-phenylphenyl)dibenzofuran-4-yl]-6-[6-(3-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine.

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

The canonical SMILES for 2-naphthalen-2-yl-4-[6-(2-phenylphenyl)dibenzofuran-4-yl]-6-[6-(3-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine is c1ccc(-c2cccc(-c3cccc4c3sc3c(-c5nc(-c6ccc7ccccc7c6)nc(-c6cccc7c6oc6c(-c8ccccc8-c8ccccc8)cccc67)n5)cccc34)c2)cc1.

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

The InChIKey is JFYYLIDGZSRAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N3OS/c1-3-16-38(17-4-1)42-22-11-23-43(36-42)46-26-12-30-51-52-31-15-33-54(58(52)66-57(46)51)61-63-59(44-35-34-39-18-7-8-21-41(39)37-44)62-60(64-61)53-32-14-29-50-49-28-13-27-48(55(49)65-56(50)53)47-25-10-9-24-45(47)40-19-5-2-6-20-40/h1-37H.

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

2-naphthalen-2-yl-4-[6-(2-phenylphenyl)dibenzofuran-4-yl]-6-[6-(3-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine has a molecular weight of 860.05 g/mol, XLogP of 16.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-2-yl-4-[6-(2-phenylphenyl)dibenzofuran-4-yl]-6-[6-(3-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine is sourced from PubChem (CID 155096659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155096659 — identifiers, structure, computed properties (public domain)

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