3-ethyl-2-[7-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-phenyl-1,3-benzoxazole

C37H33N2O2+ — CID 123243456

About 3-ethyl-2-[7-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-phenyl-1,3-benzoxazole

3-ethyl-2-[7-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-phenyl-1,3-benzoxazole (PubChem CID 123243456) has the molecular formula C37H33N2O2+ and a molecular weight of 537.68 g/mol. Its IUPAC name is 3-ethyl-2-[7-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-phenyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 3-ethyl-2-[7-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-phenyl-1,3-benzoxazole
• PubChem CID: 123243456
• Molecular Formula: C37H33N2O2+
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.25
• IUPAC Name: 3-ethyl-2-[7-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-phenyl-1,3-benzoxazole
• SMILES: CCN1C(=CC=CC=CC=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C37H33N2O2/c1-3-38-32-26-30(28-16-10-8-11-17-28)22-24-34(32)40-36(38)20-14-6-5-7-15-21-37-39(4-2)33-27-31(23-25-35(33)41-37)29-18-12-9-13-19-29/h5-27H,3-4H2,1-2H3/q+1
• InChIKey: SWXURSFBFBVDQL-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 29.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[7-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-phenyl-1,3-benzoxazole?

The IUPAC name of 3-ethyl-2-[7-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-phenyl-1,3-benzoxazole (CID 123243456) is 3-ethyl-2-[7-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-phenyl-1,3-benzoxazole.

What is the SMILES notation for 3-ethyl-2-[7-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-phenyl-1,3-benzoxazole?

The canonical SMILES for 3-ethyl-2-[7-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-phenyl-1,3-benzoxazole is CCN1C(=CC=CC=CC=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21.

What is the InChIKey of 3-ethyl-2-[7-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-phenyl-1,3-benzoxazole?

The InChIKey is SWXURSFBFBVDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N2O2/c1-3-38-32-26-30(28-16-10-8-11-17-28)22-24-34(32)40-36(38)20-14-6-5-7-15-21-37-39(4-2)33-27-31(23-25-35(33)41-37)29-18-12-9-13-19-29/h5-27H,3-4H2,1-2H3/q+1.

What are the key properties of 3-ethyl-2-[7-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-phenyl-1,3-benzoxazole?

3-ethyl-2-[7-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-phenyl-1,3-benzoxazole has a molecular weight of 537.68 g/mol, XLogP of 8.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[7-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-phenyl-1,3-benzoxazole is sourced from PubChem (CID 123243456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).