2-[2-[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]ethenoxymethyl]benzaldehyde

C40H29NO2 — CID 88966794

About 2-[2-[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]ethenoxymethyl]benzaldehyde

2-[2-[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]ethenoxymethyl]benzaldehyde (PubChem CID 88966794) has the molecular formula C40H29NO2 and a molecular weight of 555.68 g/mol. Its IUPAC name is 2-[2-[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]ethenoxymethyl]benzaldehyde.

Molecular Properties

• Compound Name: 2-[2-[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]ethenoxymethyl]benzaldehyde
• PubChem CID: 88966794
• Molecular Formula: C40H29NO2
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.22
• IUPAC Name: 2-[2-[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]ethenoxymethyl]benzaldehyde
• SMILES: O=Cc1ccccc1COC=Cc1ccc2cc(N(c3ccc4ccccc4c3)c3cccc4ccccc34)ccc2c1
• InChI: InChI=1S/C40H29NO2/c42-27-35-11-3-4-12-36(35)28-43-23-22-29-16-17-34-26-38(21-19-33(34)24-29)41(37-20-18-30-8-1-2-10-32(30)25-37)40-15-7-13-31-9-5-6-14-39(31)40/h1-27H,28H2
• InChIKey: MWZDZQMCFKEFLF-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]ethenoxymethyl]benzaldehyde?

The IUPAC name of 2-[2-[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]ethenoxymethyl]benzaldehyde (CID 88966794) is 2-[2-[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]ethenoxymethyl]benzaldehyde.

What is the SMILES notation for 2-[2-[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]ethenoxymethyl]benzaldehyde?

The canonical SMILES for 2-[2-[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]ethenoxymethyl]benzaldehyde is O=Cc1ccccc1COC=Cc1ccc2cc(N(c3ccc4ccccc4c3)c3cccc4ccccc34)ccc2c1.

What is the InChIKey of 2-[2-[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]ethenoxymethyl]benzaldehyde?

The InChIKey is MWZDZQMCFKEFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29NO2/c42-27-35-11-3-4-12-36(35)28-43-23-22-29-16-17-34-26-38(21-19-33(34)24-29)41(37-20-18-30-8-1-2-10-32(30)25-37)40-15-7-13-31-9-5-6-14-39(31)40/h1-27H,28H2.

What are the key properties of 2-[2-[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]ethenoxymethyl]benzaldehyde?

2-[2-[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]ethenoxymethyl]benzaldehyde has a molecular weight of 555.68 g/mol, XLogP of 10.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]ethenoxymethyl]benzaldehyde is sourced from PubChem (CID 88966794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).