hexa-1,3,5-triynyl 2-[(E)-2-[3-[(2Z)-2-[5-acetyl-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-3-ium-5-carboxylate

C52H44N3O9S4- — CID 136659331

About hexa-1,3,5-triynyl 2-[(E)-2-[3-[(2Z)-2-[5-acetyl-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-3-ium-5-carboxylate

hexa-1,3,5-triynyl 2-[(E)-2-[3-[(2Z)-2-[5-acetyl-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-3-ium-5-carboxylate (PubChem CID 136659331) has the molecular formula C52H44N3O9S4- and a molecular weight of 983.20 g/mol. Its IUPAC name is hexa-1,3,5-triynyl 2-[(E)-2-[3-[(2Z)-2-[5-acetyl-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-3-ium-5-carboxylate.

Molecular Properties

• Compound Name: hexa-1,3,5-triynyl 2-[(E)-2-[3-[(2Z)-2-[5-acetyl-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-3-ium-5-carboxylate
• PubChem CID: 136659331
• Molecular Formula: C52H44N3O9S4-
• Molecular Weight: 983.20 g/mol
• Exact Mass: 982.20
• IUPAC Name: hexa-1,3,5-triynyl 2-[(E)-2-[3-[(2Z)-2-[5-acetyl-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-3-ium-5-carboxylate
• SMILES: C#CC#CC#COC(=O)c1ccc2sc(/C=C/C3=C(N(c4ccccc4)c4ccccc4)C(=C/C=C4\Sc5ccc(C(C)=O)cc5N4CCC(C)SOO[O-])CC3)[n+](CCC(C)SOO[O-])c2c1
• InChI: InChI=1S/C52H45N3O9S4/c1-5-6-7-14-33-60-52(57)42-22-26-48-46(35-42)54(32-30-37(3)68-64-62-59)50(66-48)28-24-40-20-19-39(51(40)55(43-15-10-8-11-16-43)44-17-12-9-13-18-44)23-27-49-53(31-29-36(2)67-63-61-58)45-34-41(38(4)56)21-25-47(45)65-49/h1,8-13,15-18,21-28,34-37H,19-20,29-32H2,2-4H3,(H-,58,59)/p-1
• InChIKey: ZWAKGVWOXICZEX-UHFFFAOYSA-M
• XLogP: 9.73
• TPSA: 136.77 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.20
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexa-1,3,5-triynyl 2-[(E)-2-[3-[(2Z)-2-[5-acetyl-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-3-ium-5-carboxylate?

The IUPAC name of hexa-1,3,5-triynyl 2-[(E)-2-[3-[(2Z)-2-[5-acetyl-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-3-ium-5-carboxylate (CID 136659331) is hexa-1,3,5-triynyl 2-[(E)-2-[3-[(2Z)-2-[5-acetyl-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-3-ium-5-carboxylate.

What is the SMILES notation for hexa-1,3,5-triynyl 2-[(E)-2-[3-[(2Z)-2-[5-acetyl-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-3-ium-5-carboxylate?

The canonical SMILES for hexa-1,3,5-triynyl 2-[(E)-2-[3-[(2Z)-2-[5-acetyl-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-3-ium-5-carboxylate is C#CC#CC#COC(=O)c1ccc2sc(/C=C/C3=C(N(c4ccccc4)c4ccccc4)C(=C/C=C4\Sc5ccc(C(C)=O)cc5N4CCC(C)SOO[O-])CC3)[n+](CCC(C)SOO[O-])c2c1.

What is the InChIKey of hexa-1,3,5-triynyl 2-[(E)-2-[3-[(2Z)-2-[5-acetyl-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-3-ium-5-carboxylate?

The InChIKey is ZWAKGVWOXICZEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C52H45N3O9S4/c1-5-6-7-14-33-60-52(57)42-22-26-48-46(35-42)54(32-30-37(3)68-64-62-59)50(66-48)28-24-40-20-19-39(51(40)55(43-15-10-8-11-16-43)44-17-12-9-13-18-44)23-27-49-53(31-29-36(2)67-63-61-58)45-34-41(38(4)56)21-25-47(45)65-49/h1,8-13,15-18,21-28,34-37H,19-20,29-32H2,2-4H3,(H-,58,59)/p-1.

What are the key properties of hexa-1,3,5-triynyl 2-[(E)-2-[3-[(2Z)-2-[5-acetyl-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-3-ium-5-carboxylate?

hexa-1,3,5-triynyl 2-[(E)-2-[3-[(2Z)-2-[5-acetyl-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-3-ium-5-carboxylate has a molecular weight of 983.20 g/mol, XLogP of 9.73, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for hexa-1,3,5-triynyl 2-[(E)-2-[3-[(2Z)-2-[5-acetyl-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-3-ium-5-carboxylate is sourced from PubChem (CID 136659331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).