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

C61H39N3S — CID 164942596

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

2-[4-[4-(4-dibenzothiophen-1-ylnaphthalen-1-yl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 164942596) has the molecular formula C61H39N3S and a molecular weight of 846.07 g/mol. Its IUPAC name is 2-[4-[4-(4-dibenzothiophen-1-ylnaphthalen-1-yl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[4-(4-dibenzothiophen-1-ylnaphthalen-1-yl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 164942596
• Molecular Formula: C61H39N3S
• Molecular Weight: 846.07 g/mol
• Exact Mass: 845.29
• IUPAC Name: 2-[4-[4-(4-dibenzothiophen-1-ylnaphthalen-1-yl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccc(-c6ccc(-c7cccc8sc9ccccc9c78)c7ccccc67)cc5)cc4)nc(-c4ccccc4-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C61H39N3S/c1-3-15-40(16-4-1)46-19-13-20-47(39-46)60-62-59(63-61(64-60)54-24-10-7-21-48(54)43-17-5-2-6-18-43)45-35-31-42(32-36-45)41-29-33-44(34-30-41)49-37-38-52(51-23-9-8-22-50(49)51)53-26-14-28-57-58(53)55-25-11-12-27-56(55)65-57/h1-39H
• InChIKey: DJOYTHBVHLLHPO-UHFFFAOYSA-N
• XLogP: 16.73
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.07
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-(4-dibenzothiophen-1-ylnaphthalen-1-yl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine (CID 164942596) is 2-[4-[4-(4-dibenzothiophen-1-ylnaphthalen-1-yl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[4-[4-(4-dibenzothiophen-1-ylnaphthalen-1-yl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccc(-c6ccc(-c7cccc8sc9ccccc9c78)c7ccccc67)cc5)cc4)nc(-c4ccccc4-c4ccccc4)n3)c2)cc1.

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

The InChIKey is DJOYTHBVHLLHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N3S/c1-3-15-40(16-4-1)46-19-13-20-47(39-46)60-62-59(63-61(64-60)54-24-10-7-21-48(54)43-17-5-2-6-18-43)45-35-31-42(32-36-45)41-29-33-44(34-30-41)49-37-38-52(51-23-9-8-22-50(49)51)53-26-14-28-57-58(53)55-25-11-12-27-56(55)65-57/h1-39H.

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

2-[4-[4-(4-dibenzothiophen-1-ylnaphthalen-1-yl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 846.07 g/mol, XLogP of 16.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4-dibenzothiophen-1-ylnaphthalen-1-yl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164942596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).