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

C62H41NO — CID 170402227

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

N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline (PubChem CID 170402227) has the molecular formula C62H41NO and a molecular weight of 816.02 g/mol. Its IUPAC name is N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
• PubChem CID: 170402227
• Molecular Formula: C62H41NO
• Molecular Weight: 816.02 g/mol
• Exact Mass: 815.32
• IUPAC Name: N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
• SMILES: c1cc(-c2ccc(N(c3ccc(-c4cccc(-c5cccc6ccccc56)c4)cc3)c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)cc2)cc(-c2cc3ccccc3o2)c1
• InChI: InChI=1S/C62H41NO/c1-4-18-57-45(10-1)13-9-20-59(57)50-16-7-14-47(38-50)42-24-31-54(32-25-42)63(56-35-28-44(29-36-56)49-30-37-60-51(39-49)23-22-46-11-2-5-19-58(46)60)55-33-26-43(27-34-55)48-15-8-17-52(40-48)62-41-53-12-3-6-21-61(53)64-62/h1-41H
• InChIKey: IEXYPAIMRVPMHX-UHFFFAOYSA-N
• XLogP: 17.70
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.02
LogP ≤ 5	17.70
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 N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline?

The IUPAC name of N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline (CID 170402227) is N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline.

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

The canonical SMILES for N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline is c1cc(-c2ccc(N(c3ccc(-c4cccc(-c5cccc6ccccc56)c4)cc3)c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)cc2)cc(-c2cc3ccccc3o2)c1.

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

The InChIKey is IEXYPAIMRVPMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41NO/c1-4-18-57-45(10-1)13-9-20-59(57)50-16-7-14-47(38-50)42-24-31-54(32-25-42)63(56-35-28-44(29-36-56)49-30-37-60-51(39-49)23-22-46-11-2-5-19-58(46)60)55-33-26-43(27-34-55)48-15-8-17-52(40-48)62-41-53-12-3-6-21-61(53)64-62/h1-41H.

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

N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline has a molecular weight of 816.02 g/mol, XLogP of 17.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline is sourced from PubChem (CID 170402227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).