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

C35H33N2O2+ — CID 6766745

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

(2Z)-3-ethyl-2-[(2Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole (PubChem CID 6766745) has the molecular formula C35H33N2O2+ and a molecular weight of 513.66 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(2Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: (2Z)-3-ethyl-2-[(2Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole
• PubChem CID: 6766745
• Molecular Formula: C35H33N2O2+
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.25
• IUPAC Name: (2Z)-3-ethyl-2-[(2Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole
• SMILES: CCC(=C/c1oc2ccc(-c3ccccc3)cc2[n+]1CC)/C=C1\Oc2ccc(-c3ccccc3)cc2N1CC
• InChI: InChI=1S/C35H33N2O2/c1-4-25(21-34-36(5-2)30-23-28(17-19-32(30)38-34)26-13-9-7-10-14-26)22-35-37(6-3)31-24-29(18-20-33(31)39-35)27-15-11-8-12-16-27/h7-24H,4-6H2,1-3H3/q+1
• InChIKey: GJDCORVLYUCREY-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 29.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2Z)-3-ethyl-2-[(2Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole (CID 6766745) is (2Z)-3-ethyl-2-[(2Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole.

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

The canonical SMILES for (2Z)-3-ethyl-2-[(2Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole is CCC(=C/c1oc2ccc(-c3ccccc3)cc2[n+]1CC)/C=C1\Oc2ccc(-c3ccccc3)cc2N1CC.

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

The InChIKey is GJDCORVLYUCREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N2O2/c1-4-25(21-34-36(5-2)30-23-28(17-19-32(30)38-34)26-13-9-7-10-14-26)22-35-37(6-3)31-24-29(18-20-33(31)39-35)27-15-11-8-12-16-27/h7-24H,4-6H2,1-3H3/q+1.

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

(2Z)-3-ethyl-2-[(2Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole has a molecular weight of 513.66 g/mol, XLogP of 8.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-2-[(2Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole is sourced from PubChem (CID 6766745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).