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

C55H39NO — CID 170401316

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

N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline (PubChem CID 170401316) has the molecular formula C55H39NO and a molecular weight of 729.92 g/mol. Its IUPAC name is N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline.

Molecular Properties

• Compound Name: N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline
• PubChem CID: 170401316
• Molecular Formula: C55H39NO
• Molecular Weight: 729.92 g/mol
• Exact Mass: 729.30
• IUPAC Name: N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline
• SMILES: Cc1c(-c2cccc(-c3ccc(-c4ccc(N(c5ccc(-c6cccc7ccccc67)cc5)c5ccccc5-c5ccccc5)cc4)cc3)c2)oc2ccccc12
• InChI: InChI=1S/C55H39NO/c1-38-49-19-8-10-24-54(49)57-55(38)46-18-11-17-45(37-46)41-27-25-39(26-28-41)40-29-33-47(34-30-40)56(53-23-9-7-21-52(53)43-13-3-2-4-14-43)48-35-31-44(32-36-48)51-22-12-16-42-15-5-6-20-50(42)51/h2-37H,1H3
• InChIKey: CQQJPKPUYCGTRA-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.92
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline (CID 170401316) is N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline.

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

The canonical SMILES for N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline is Cc1c(-c2cccc(-c3ccc(-c4ccc(N(c5ccc(-c6cccc7ccccc67)cc5)c5ccccc5-c5ccccc5)cc4)cc3)c2)oc2ccccc12.

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

The InChIKey is CQQJPKPUYCGTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39NO/c1-38-49-19-8-10-24-54(49)57-55(38)46-18-11-17-45(37-46)41-27-25-39(26-28-41)40-29-33-47(34-30-40)56(53-23-9-7-21-52(53)43-13-3-2-4-14-43)48-35-31-44(32-36-48)51-22-12-16-42-15-5-6-20-50(42)51/h2-37H,1H3.

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

N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline has a molecular weight of 729.92 g/mol, XLogP of 15.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline is sourced from PubChem (CID 170401316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).