N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline

C64H41NO — CID 166938685

About N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline

N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline (PubChem CID 166938685) has the molecular formula C64H41NO and a molecular weight of 840.04 g/mol. Its IUPAC name is N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline
• PubChem CID: 166938685
• Molecular Formula: C64H41NO
• Molecular Weight: 840.04 g/mol
• Exact Mass: 839.32
• IUPAC Name: N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline
• SMILES: c1cc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccccc3-c3cccc4oc5c6ccccc6ccc5c34)cc2)cc(-c2ccc3ccccc3c2)c1
• InChI: InChI=1S/C64H41NO/c1-2-15-46-40-49(28-27-42(46)13-1)48-18-11-17-47(39-48)43-29-34-51(35-30-43)65(52-36-31-45(32-37-52)60-41-50-16-4-5-19-53(50)55-21-7-8-22-56(55)60)61-25-10-9-23-57(61)58-24-12-26-62-63(58)59-38-33-44-14-3-6-20-54(44)64(59)66-62/h1-41H
• InChIKey: BEAUNDXEBGTYGW-UHFFFAOYSA-N
• XLogP: 18.34
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.04
LogP ≤ 5	18.34
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-naphthalen-2-ylphenyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline?

The IUPAC name of N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline (CID 166938685) is N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline.

What is the SMILES notation for N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline?

The canonical SMILES for N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline is c1cc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccccc3-c3cccc4oc5c6ccccc6ccc5c34)cc2)cc(-c2ccc3ccccc3c2)c1.

What is the InChIKey of N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline?

The InChIKey is BEAUNDXEBGTYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41NO/c1-2-15-46-40-49(28-27-42(46)13-1)48-18-11-17-47(39-48)43-29-34-51(35-30-43)65(52-36-31-45(32-37-52)60-41-50-16-4-5-19-53(50)55-21-7-8-22-56(55)60)61-25-10-9-23-57(61)58-24-12-26-62-63(58)59-38-33-44-14-3-6-20-54(44)64(59)66-62/h1-41H.

What are the key properties of N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline?

N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline has a molecular weight of 840.04 g/mol, XLogP of 18.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline is sourced from PubChem (CID 166938685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).