N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline

C53H37NO — CID 170399255

About N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline

N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline (PubChem CID 170399255) has the molecular formula C53H37NO and a molecular weight of 703.89 g/mol. Its IUPAC name is N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline.

Molecular Properties

• Compound Name: N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
• PubChem CID: 170399255
• Molecular Formula: C53H37NO
• Molecular Weight: 703.89 g/mol
• Exact Mass: 703.29
• IUPAC Name: N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
• SMILES: Cc1c(-c2cccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cc3)c2)oc2ccccc12
• InChI: InChI=1S/C53H37NO/c1-36-47-17-9-10-21-52(47)55-53(36)43-16-11-15-41(34-43)39-24-30-45(31-25-39)54(44-28-22-38(23-29-44)37-12-3-2-4-13-37)46-32-26-40(27-33-46)51-35-42-14-5-6-18-48(42)49-19-7-8-20-50(49)51/h2-35H,1H3
• InChIKey: OAVIDDVHCCALHK-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.89
LogP ≤ 5	15.19
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-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline?

The IUPAC name of N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline (CID 170399255) is N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline.

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

The canonical SMILES for N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline is Cc1c(-c2cccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cc3)c2)oc2ccccc12.

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

The InChIKey is OAVIDDVHCCALHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37NO/c1-36-47-17-9-10-21-52(47)55-53(36)43-16-11-15-41(34-43)39-24-30-45(31-25-39)54(44-28-22-38(23-29-44)37-12-3-2-4-13-37)46-32-26-40(27-33-46)51-35-42-14-5-6-18-48(42)49-19-7-8-20-50(49)51/h2-35H,1H3.

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

N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline has a molecular weight of 703.89 g/mol, XLogP of 15.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline is sourced from PubChem (CID 170399255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).