6-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphthalen-2-amine

C60H39NO — CID 170400536

About 6-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphthalen-2-amine

6-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphthalen-2-amine (PubChem CID 170400536) has the molecular formula C60H39NO and a molecular weight of 789.98 g/mol. Its IUPAC name is 6-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphthalen-2-amine.

Molecular Properties

• Compound Name: 6-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphthalen-2-amine
• PubChem CID: 170400536
• Molecular Formula: C60H39NO
• Molecular Weight: 789.98 g/mol
• Exact Mass: 789.30
• IUPAC Name: 6-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphthalen-2-amine
• SMILES: c1cc(-c2ccc3cc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)ccc3c2)cc(-c2cc3ccccc3o2)c1
• InChI: InChI=1S/C60H39NO/c1-4-17-53-40(11-1)14-10-21-54(53)41-25-30-50(31-26-41)61(51-32-27-42(28-33-51)58-38-47-12-2-5-18-55(47)56-19-6-7-20-57(56)58)52-34-29-45-35-44(23-24-46(45)37-52)43-15-9-16-48(36-43)60-39-49-13-3-8-22-59(49)62-60/h1-39H
• InChIKey: MXDZDSIQFUSQIU-UHFFFAOYSA-N
• XLogP: 17.18
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.98
LogP ≤ 5	17.18
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 6-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphthalen-2-amine?

The IUPAC name of 6-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphthalen-2-amine (CID 170400536) is 6-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphthalen-2-amine.

What is the SMILES notation for 6-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphthalen-2-amine?

The canonical SMILES for 6-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphthalen-2-amine is c1cc(-c2ccc3cc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)ccc3c2)cc(-c2cc3ccccc3o2)c1.

What is the InChIKey of 6-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphthalen-2-amine?

The InChIKey is MXDZDSIQFUSQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39NO/c1-4-17-53-40(11-1)14-10-21-54(53)41-25-30-50(31-26-41)61(51-32-27-42(28-33-51)58-38-47-12-2-5-18-55(47)56-19-6-7-20-57(56)58)52-34-29-45-35-44(23-24-46(45)37-52)43-15-9-16-48(36-43)60-39-49-13-3-8-22-59(49)62-60/h1-39H.

What are the key properties of 6-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphthalen-2-amine?

6-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphthalen-2-amine has a molecular weight of 789.98 g/mol, XLogP of 17.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphthalen-2-amine is sourced from PubChem (CID 170400536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).