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

C56H37NO — CID 170402092

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

3-(1-benzofuran-2-yl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)aniline (PubChem CID 170402092) has the molecular formula C56H37NO and a molecular weight of 739.92 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)aniline.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-yl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)aniline
• PubChem CID: 170402092
• Molecular Formula: C56H37NO
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.29
• IUPAC Name: 3-(1-benzofuran-2-yl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)aniline
• SMILES: c1cc(-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3cccc(-c4cc5ccccc5o4)c3)cc2)cc(-c2cccc3ccccc23)c1
• InChI: InChI=1S/C56H37NO/c1-4-18-51-40(10-1)13-9-20-53(51)44-15-7-14-42(34-44)38-24-29-48(30-25-38)57(50-17-8-16-46(36-50)56-37-47-12-3-6-21-55(47)58-56)49-31-26-39(27-32-49)43-28-33-54-45(35-43)23-22-41-11-2-5-19-52(41)54/h1-37H
• InChIKey: XSWPFELJQZQFMT-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.92
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(1-benzofuran-2-yl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)aniline (CID 170402092) is 3-(1-benzofuran-2-yl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)aniline.

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

The canonical SMILES for 3-(1-benzofuran-2-yl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)aniline is c1cc(-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3cccc(-c4cc5ccccc5o4)c3)cc2)cc(-c2cccc3ccccc23)c1.

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

The InChIKey is XSWPFELJQZQFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37NO/c1-4-18-51-40(10-1)13-9-20-53(51)44-15-7-14-42(34-44)38-24-29-48(30-25-38)57(50-17-8-16-46(36-50)56-37-47-12-3-6-21-55(47)58-56)49-31-26-39(27-32-49)43-28-33-54-45(35-43)23-22-41-11-2-5-19-52(41)54/h1-37H.

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

3-(1-benzofuran-2-yl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)aniline has a molecular weight of 739.92 g/mol, XLogP of 16.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-yl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)aniline is sourced from PubChem (CID 170402092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).