3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline

C51H35NO — CID 170400353

About 3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline

3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline (PubChem CID 170400353) has the molecular formula C51H35NO and a molecular weight of 677.85 g/mol. Its IUPAC name is 3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline.

Molecular Properties

• Compound Name: 3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline
• PubChem CID: 170400353
• Molecular Formula: C51H35NO
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.27
• IUPAC Name: 3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline
• SMILES: Cc1c(-c2cccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2)oc2ccccc12
• InChI: InChI=1S/C51H35NO/c1-34-43-17-8-9-23-50(43)53-51(34)39-15-10-16-42(32-39)52(40-28-24-36(25-29-40)45-22-11-14-35-12-2-4-18-44(35)45)41-30-26-37(27-31-41)49-33-38-13-3-5-19-46(38)47-20-6-7-21-48(47)49/h2-33H,1H3
• InChIKey: WPNUETVEPUXRLV-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	14.67
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 3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline?

The IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline (CID 170400353) is 3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline.

What is the SMILES notation for 3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline?

The canonical SMILES for 3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline is Cc1c(-c2cccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2)oc2ccccc12.

What is the InChIKey of 3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline?

The InChIKey is WPNUETVEPUXRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35NO/c1-34-43-17-8-9-23-50(43)53-51(34)39-15-10-16-42(32-39)52(40-28-24-36(25-29-40)45-22-11-14-35-12-2-4-18-44(35)45)41-30-26-37(27-31-41)49-33-38-13-3-5-19-46(38)47-20-6-7-21-48(47)49/h2-33H,1H3.

What are the key properties of 3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline?

3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline has a molecular weight of 677.85 g/mol, XLogP of 14.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline is sourced from PubChem (CID 170400353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).