N-[(1Z,3E)-1-[3-(3-dibenzofuran-2-ylphenyl)-4-phenylphenyl]-3-phenylpenta-1,3-dienyl]-1-phenylethanimine

C49H37NO — CID 174327158

About N-[(1Z,3E)-1-[3-(3-dibenzofuran-2-ylphenyl)-4-phenylphenyl]-3-phenylpenta-1,3-dienyl]-1-phenylethanimine

N-[(1Z,3E)-1-[3-(3-dibenzofuran-2-ylphenyl)-4-phenylphenyl]-3-phenylpenta-1,3-dienyl]-1-phenylethanimine (PubChem CID 174327158) has the molecular formula C49H37NO and a molecular weight of 655.84 g/mol. Its IUPAC name is N-[(1Z,3E)-1-[3-(3-dibenzofuran-2-ylphenyl)-4-phenylphenyl]-3-phenylpenta-1,3-dienyl]-1-phenylethanimine.

Molecular Properties

• Compound Name: N-[(1Z,3E)-1-[3-(3-dibenzofuran-2-ylphenyl)-4-phenylphenyl]-3-phenylpenta-1,3-dienyl]-1-phenylethanimine
• PubChem CID: 174327158
• Molecular Formula: C49H37NO
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.29
• IUPAC Name: N-[(1Z,3E)-1-[3-(3-dibenzofuran-2-ylphenyl)-4-phenylphenyl]-3-phenylpenta-1,3-dienyl]-1-phenylethanimine
• SMILES: C/C=C(\C=C(/N=C(\C)c1ccccc1)c1ccc(-c2ccccc2)c(-c2cccc(-c3ccc4oc5ccccc5c4c3)c2)c1)c1ccccc1
• InChI: InChI=1S/C49H37NO/c1-3-35(37-18-9-5-10-19-37)33-47(50-34(2)36-16-7-4-8-17-36)42-26-28-43(38-20-11-6-12-21-38)45(32-42)41-23-15-22-39(30-41)40-27-29-49-46(31-40)44-24-13-14-25-48(44)51-49/h3-33H,1-2H3/b35-3+,47-33-,50-34+
• InChIKey: XNXJNCJIRSOVBI-NASSBABHSA-N
• XLogP: 13.54
• TPSA: 25.50 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-1-[3-(3-dibenzofuran-2-ylphenyl)-4-phenylphenyl]-3-phenylpenta-1,3-dienyl]-1-phenylethanimine?

The IUPAC name of N-[(1Z,3E)-1-[3-(3-dibenzofuran-2-ylphenyl)-4-phenylphenyl]-3-phenylpenta-1,3-dienyl]-1-phenylethanimine (CID 174327158) is N-[(1Z,3E)-1-[3-(3-dibenzofuran-2-ylphenyl)-4-phenylphenyl]-3-phenylpenta-1,3-dienyl]-1-phenylethanimine.

What is the SMILES notation for N-[(1Z,3E)-1-[3-(3-dibenzofuran-2-ylphenyl)-4-phenylphenyl]-3-phenylpenta-1,3-dienyl]-1-phenylethanimine?

The canonical SMILES for N-[(1Z,3E)-1-[3-(3-dibenzofuran-2-ylphenyl)-4-phenylphenyl]-3-phenylpenta-1,3-dienyl]-1-phenylethanimine is C/C=C(\C=C(/N=C(\C)c1ccccc1)c1ccc(-c2ccccc2)c(-c2cccc(-c3ccc4oc5ccccc5c4c3)c2)c1)c1ccccc1.

What is the InChIKey of N-[(1Z,3E)-1-[3-(3-dibenzofuran-2-ylphenyl)-4-phenylphenyl]-3-phenylpenta-1,3-dienyl]-1-phenylethanimine?

The InChIKey is XNXJNCJIRSOVBI-NASSBABHSA-N. The full InChI is InChI=1S/C49H37NO/c1-3-35(37-18-9-5-10-19-37)33-47(50-34(2)36-16-7-4-8-17-36)42-26-28-43(38-20-11-6-12-21-38)45(32-42)41-23-15-22-39(30-41)40-27-29-49-46(31-40)44-24-13-14-25-48(44)51-49/h3-33H,1-2H3/b35-3+,47-33-,50-34+.

What are the key properties of N-[(1Z,3E)-1-[3-(3-dibenzofuran-2-ylphenyl)-4-phenylphenyl]-3-phenylpenta-1,3-dienyl]-1-phenylethanimine?

N-[(1Z,3E)-1-[3-(3-dibenzofuran-2-ylphenyl)-4-phenylphenyl]-3-phenylpenta-1,3-dienyl]-1-phenylethanimine has a molecular weight of 655.84 g/mol, XLogP of 13.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1Z,3E)-1-[3-(3-dibenzofuran-2-ylphenyl)-4-phenylphenyl]-3-phenylpenta-1,3-dienyl]-1-phenylethanimine is sourced from PubChem (CID 174327158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).