5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole

C43H35N2O2+ — CID 59071741

About 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole

5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole (PubChem CID 59071741) has the molecular formula C43H35N2O2+ and a molecular weight of 611.77 g/mol. Its IUPAC name is 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole
• PubChem CID: 59071741
• Molecular Formula: C43H35N2O2+
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.27
• IUPAC Name: 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole
• SMILES: C(=C1Oc2ccc(-c3ccccc3)cc2N1CCc1ccccc1)c1oc2ccc(-c3ccccc3)cc2[n+]1CCc1ccccc1
• InChI: InChI=1S/C43H35N2O2/c1-5-13-32(14-6-1)25-27-44-38-29-36(34-17-9-3-10-18-34)21-23-40(38)46-42(44)31-43-45(28-26-33-15-7-2-8-16-33)39-30-37(22-24-41(39)47-43)35-19-11-4-12-20-35/h1-24,29-31H,25-28H2/q+1
• InChIKey: ZEGMMVKQEVIWPX-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 29.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole?

The IUPAC name of 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole (CID 59071741) is 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole.

What is the SMILES notation for 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole?

The canonical SMILES for 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole is C(=C1Oc2ccc(-c3ccccc3)cc2N1CCc1ccccc1)c1oc2ccc(-c3ccccc3)cc2[n+]1CCc1ccccc1.

What is the InChIKey of 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole?

The InChIKey is ZEGMMVKQEVIWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35N2O2/c1-5-13-32(14-6-1)25-27-44-38-29-36(34-17-9-3-10-18-34)21-23-40(38)46-42(44)31-43-45(28-26-33-15-7-2-8-16-33)39-30-37(22-24-41(39)47-43)35-19-11-4-12-20-35/h1-24,29-31H,25-28H2/q+1.

What are the key properties of 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole?

5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole has a molecular weight of 611.77 g/mol, XLogP of 9.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole is sourced from PubChem (CID 59071741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).