(2Z)-5-phenyl-3-(2-phenylethyl)-2-[(2Z)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazole

C47H41N2S2+ — CID 59935600

About (2Z)-5-phenyl-3-(2-phenylethyl)-2-[(2Z)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazole

(2Z)-5-phenyl-3-(2-phenylethyl)-2-[(2Z)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazole (PubChem CID 59935600) has the molecular formula C47H41N2S2+ and a molecular weight of 697.99 g/mol. Its IUPAC name is (2Z)-5-phenyl-3-(2-phenylethyl)-2-[(2Z)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2Z)-5-phenyl-3-(2-phenylethyl)-2-[(2Z)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazole
• PubChem CID: 59935600
• Molecular Formula: C47H41N2S2+
• Molecular Weight: 697.99 g/mol
• Exact Mass: 697.27
• IUPAC Name: (2Z)-5-phenyl-3-(2-phenylethyl)-2-[(2Z)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazole
• SMILES: CCC(=C/c1sc2ccc(-c3ccccc3)cc2[n+]1CCc1ccccc1)/C=C1\Sc2ccc(-c3ccccc3)cc2N1CCc1ccccc1
• InChI: InChI=1S/C47H41N2S2/c1-2-35(31-46-48(29-27-36-15-7-3-8-16-36)42-33-40(23-25-44(42)50-46)38-19-11-5-12-20-38)32-47-49(30-28-37-17-9-4-10-18-37)43-34-41(24-26-45(43)51-47)39-21-13-6-14-22-39/h3-26,31-34H,2,27-30H2,1H3/q+1
• InChIKey: WJYZNHYFYWMERW-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.99
LogP ≤ 5	12.26
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)-5-phenyl-3-(2-phenylethyl)-2-[(2Z)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazole?

The IUPAC name of (2Z)-5-phenyl-3-(2-phenylethyl)-2-[(2Z)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazole (CID 59935600) is (2Z)-5-phenyl-3-(2-phenylethyl)-2-[(2Z)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazole.

What is the SMILES notation for (2Z)-5-phenyl-3-(2-phenylethyl)-2-[(2Z)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazole?

The canonical SMILES for (2Z)-5-phenyl-3-(2-phenylethyl)-2-[(2Z)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazole is CCC(=C/c1sc2ccc(-c3ccccc3)cc2[n+]1CCc1ccccc1)/C=C1\Sc2ccc(-c3ccccc3)cc2N1CCc1ccccc1.

What is the InChIKey of (2Z)-5-phenyl-3-(2-phenylethyl)-2-[(2Z)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazole?

The InChIKey is WJYZNHYFYWMERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41N2S2/c1-2-35(31-46-48(29-27-36-15-7-3-8-16-36)42-33-40(23-25-44(42)50-46)38-19-11-5-12-20-38)32-47-49(30-28-37-17-9-4-10-18-37)43-34-41(24-26-45(43)51-47)39-21-13-6-14-22-39/h3-26,31-34H,2,27-30H2,1H3/q+1.

What are the key properties of (2Z)-5-phenyl-3-(2-phenylethyl)-2-[(2Z)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazole?

(2Z)-5-phenyl-3-(2-phenylethyl)-2-[(2Z)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazole has a molecular weight of 697.99 g/mol, XLogP of 12.26, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-5-phenyl-3-(2-phenylethyl)-2-[(2Z)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazole is sourced from PubChem (CID 59935600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).