4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline

C58H39NO — CID 170399574

About 4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline

4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline (PubChem CID 170399574) has the molecular formula C58H39NO and a molecular weight of 765.96 g/mol. Its IUPAC name is 4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline.

Molecular Properties

• Compound Name: 4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
• PubChem CID: 170399574
• Molecular Formula: C58H39NO
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.30
• IUPAC Name: 4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
• SMILES: c1cc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc6ccccc6c5)cc4)c4ccc(-c5cccc6ccccc56)cc4)cc3)cc2)cc(-c2cc3ccccc3o2)c1
• InChI: InChI=1S/C58H39NO/c1-2-11-47-37-49(24-23-40(47)9-1)44-27-33-53(34-28-44)59(54-35-29-46(30-36-54)56-17-8-13-45-10-3-5-16-55(45)56)52-31-25-42(26-32-52)41-19-21-43(22-20-41)48-14-7-15-50(38-48)58-39-51-12-4-6-18-57(51)60-58/h1-39H
• InChIKey: HQUPRNJDUMLGNW-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline?

The IUPAC name of 4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline (CID 170399574) is 4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline.

What is the SMILES notation for 4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline?

The canonical SMILES for 4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline is c1cc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc6ccccc6c5)cc4)c4ccc(-c5cccc6ccccc56)cc4)cc3)cc2)cc(-c2cc3ccccc3o2)c1.

What is the InChIKey of 4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline?

The InChIKey is HQUPRNJDUMLGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39NO/c1-2-11-47-37-49(24-23-40(47)9-1)44-27-33-53(34-28-44)59(54-35-29-46(30-36-54)56-17-8-13-45-10-3-5-16-55(45)56)52-31-25-42(26-32-52)41-19-21-43(22-20-41)48-14-7-15-50(38-48)58-39-51-12-4-6-18-57(51)60-58/h1-39H.

What are the key properties of 4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline?

4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline has a molecular weight of 765.96 g/mol, XLogP of 16.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline is sourced from PubChem (CID 170399574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).