2-[4-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C57H37N3O — CID 177078928

About 2-[4-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 177078928) has the molecular formula C57H37N3O and a molecular weight of 779.94 g/mol. Its IUPAC name is 2-[4-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 177078928
• Molecular Formula: C57H37N3O
• Molecular Weight: 779.94 g/mol
• Exact Mass: 779.29
• IUPAC Name: 2-[4-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2cc(-c3cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3)c(-c3ccccc3)c(-c3ccc4oc5ccccc5c4c3)c2)cc1
• InChI: InChI=1S/C57H37N3O/c1-5-16-38(17-6-1)47-36-49(54(40-18-7-2-8-19-40)50(37-47)46-32-33-53-51(35-46)48-26-13-14-27-52(48)61-53)45-25-15-24-44(34-45)39-28-30-43(31-29-39)57-59-55(41-20-9-3-10-21-41)58-56(60-57)42-22-11-4-12-23-42/h1-37H
• InChIKey: DLVBCPHHSIFCEU-UHFFFAOYSA-N
• XLogP: 15.11
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.94
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 177078928) is 2-[4-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2cc(-c3cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3)c(-c3ccccc3)c(-c3ccc4oc5ccccc5c4c3)c2)cc1.

What is the InChIKey of 2-[4-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is DLVBCPHHSIFCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N3O/c1-5-16-38(17-6-1)47-36-49(54(40-18-7-2-8-19-40)50(37-47)46-32-33-53-51(35-46)48-26-13-14-27-52(48)61-53)45-25-15-24-44(34-45)39-28-30-43(31-29-39)57-59-55(41-20-9-3-10-21-41)58-56(60-57)42-22-11-4-12-23-42/h1-37H.

What are the key properties of 2-[4-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[4-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 779.94 g/mol, XLogP of 15.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 177078928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).