(2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[5-[4-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]benzoate

C55H36F6N2O10S2 — CID 25184097

About (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[5-[4-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]benzoate

(2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[5-[4-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]benzoate (PubChem CID 25184097) has the molecular formula C55H36F6N2O10S2 and a molecular weight of 1063.02 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[5-[4-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]benzoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[5-[4-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]benzoate
• PubChem CID: 25184097
• Molecular Formula: C55H36F6N2O10S2
• Molecular Weight: 1063.02 g/mol
• Exact Mass: 1062.17
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[5-[4-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]benzoate
• SMILES: Cc1sc(-c2ccc(NC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)cc2)c(C)c1C1=C(c2c(C)sc(-c3ccc(C(=O)ON4C(=O)CCC4=O)cc3)c2C)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C55H36F6N2O10S2/c1-24-43(26(3)74-47(24)28-5-7-30(8-6-28)50(69)73-63-41(66)19-20-42(63)67)45-46(54(58,59)55(60,61)53(45,56)57)44-25(2)48(75-27(44)4)29-9-12-32(13-10-29)62-49(68)31-11-16-35-38(21-31)52(72-51(35)70)36-17-14-33(64)22-39(36)71-40-23-34(65)15-18-37(40)52/h5-18,21-23,64-65H,19-20H2,1-4H3,(H,62,68)
• InChIKey: HNHTXTVNKMBTTO-UHFFFAOYSA-N
• XLogP: 12.66
• TPSA: 168.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.02
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[5-[4-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]benzoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[5-[4-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]benzoate (CID 25184097) is (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[5-[4-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]benzoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[5-[4-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]benzoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[5-[4-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]benzoate is Cc1sc(-c2ccc(NC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)cc2)c(C)c1C1=C(c2c(C)sc(-c3ccc(C(=O)ON4C(=O)CCC4=O)cc3)c2C)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[5-[4-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]benzoate?

The InChIKey is HNHTXTVNKMBTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36F6N2O10S2/c1-24-43(26(3)74-47(24)28-5-7-30(8-6-28)50(69)73-63-41(66)19-20-42(63)67)45-46(54(58,59)55(60,61)53(45,56)57)44-25(2)48(75-27(44)4)29-9-12-32(13-10-29)62-49(68)31-11-16-35-38(21-31)52(72-51(35)70)36-17-14-33(64)22-39(36)71-40-23-34(65)15-18-37(40)52/h5-18,21-23,64-65H,19-20H2,1-4H3,(H,62,68).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[5-[4-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]benzoate?

(2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[5-[4-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]benzoate has a molecular weight of 1063.02 g/mol, XLogP of 12.66, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[5-[4-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]benzoate is sourced from PubChem (CID 25184097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).