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

C53H37NO — CID 170399413

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

N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline (PubChem CID 170399413) 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-2-ylphenyl)-3-phenylaniline.

Molecular Properties

• Compound Name: N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline
• PubChem CID: 170399413
• 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-2-ylphenyl)-3-phenylaniline
• SMILES: Cc1c(-c2cccc(-c3ccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4cccc(-c5ccccc5)c4)cc3)c2)oc2ccccc12
• InChI: InChI=1S/C53H37NO/c1-36-49-18-7-8-20-52(49)55-53(36)45-16-9-14-41(34-45)38-23-28-46(29-24-38)54(48-17-10-15-42(35-48)37-11-3-2-4-12-37)47-30-25-39(26-31-47)43-27-32-51-44(33-43)22-21-40-13-5-6-19-50(40)51/h2-35H,1H3
• InChIKey: GMUTVGSDVJPGLJ-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-2-ylphenyl)-3-phenylaniline?

The IUPAC name of N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline (CID 170399413) is N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline.

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

The canonical SMILES for N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline is Cc1c(-c2cccc(-c3ccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4cccc(-c5ccccc5)c4)cc3)c2)oc2ccccc12.

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

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

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

N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-3-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-2-ylphenyl)-3-phenylaniline is sourced from PubChem (CID 170399413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).