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

C55H39NO — CID 170401348

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

4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenylaniline (PubChem CID 170401348) has the molecular formula C55H39NO and a molecular weight of 729.92 g/mol. Its IUPAC name is 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenylaniline.

Molecular Properties

• Compound Name: 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenylaniline
• PubChem CID: 170401348
• Molecular Formula: C55H39NO
• Molecular Weight: 729.92 g/mol
• Exact Mass: 729.30
• IUPAC Name: 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenylaniline
• SMILES: Cc1c(-c2cccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccc(-c6ccc(-c7cccc8ccccc78)cc6)cc5)cc4)cc3)c2)oc2ccccc12
• InChI: InChI=1S/C55H39NO/c1-38-51-17-7-8-20-54(51)57-55(38)47-14-9-13-46(37-47)43-23-21-39(22-24-43)41-29-33-49(34-30-41)56(48-15-3-2-4-16-48)50-35-31-42(32-36-50)40-25-27-45(28-26-40)53-19-10-12-44-11-5-6-18-52(44)53/h2-37H,1H3
• InChIKey: PWFSXVDCIMQEFN-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 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenylaniline?

The IUPAC name of 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenylaniline (CID 170401348) is 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenylaniline.

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

The canonical SMILES for 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenylaniline is Cc1c(-c2cccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccc(-c6ccc(-c7cccc8ccccc78)cc6)cc5)cc4)cc3)c2)oc2ccccc12.

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

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

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

4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-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 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenylaniline is sourced from PubChem (CID 170401348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).