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

C49H35NO — CID 170400441

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

3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline (PubChem CID 170400441) has the molecular formula C49H35NO and a molecular weight of 653.83 g/mol. Its IUPAC name is 3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
• PubChem CID: 170400441
• Molecular Formula: C49H35NO
• Molecular Weight: 653.83 g/mol
• Exact Mass: 653.27
• IUPAC Name: 3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
• SMILES: Cc1c(-c2cccc(N(c3ccc(-c4ccccc4-c4ccccc4)cc3)c3ccc(-c4cccc5ccccc45)cc3)c2)oc2ccccc12
• InChI: InChI=1S/C49H35NO/c1-34-43-19-9-10-24-48(43)51-49(34)39-17-11-18-42(33-39)50(41-31-27-38(28-32-41)47-23-12-16-36-15-5-6-20-45(36)47)40-29-25-37(26-30-40)46-22-8-7-21-44(46)35-13-3-2-4-14-35/h2-33H,1H3
• InChIKey: SUTGSKCDQIUALM-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.83
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline (CID 170400441) is 3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline.

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

The canonical SMILES for 3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline is Cc1c(-c2cccc(N(c3ccc(-c4ccccc4-c4ccccc4)cc3)c3ccc(-c4cccc5ccccc45)cc3)c2)oc2ccccc12.

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

The InChIKey is SUTGSKCDQIUALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35NO/c1-34-43-19-9-10-24-48(43)51-49(34)39-17-11-18-42(33-39)50(41-31-27-38(28-32-41)47-23-12-16-36-15-5-6-20-45(36)47)40-29-25-37(26-30-40)46-22-8-7-21-44(46)35-13-3-2-4-14-35/h2-33H,1H3.

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

3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline has a molecular weight of 653.83 g/mol, XLogP of 14.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 170400441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).