4-[4-(2-hydroxy-4-oxo-3-spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-ylcyclobut-2-en-1-ylidene)spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxybutane-1-sulfonic acid

C54H38N4O6S — CID 158030054

About 4-[4-(2-hydroxy-4-oxo-3-spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-ylcyclobut-2-en-1-ylidene)spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxybutane-1-sulfonic acid

4-[4-(2-hydroxy-4-oxo-3-spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-ylcyclobut-2-en-1-ylidene)spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxybutane-1-sulfonic acid (PubChem CID 158030054) has the molecular formula C54H38N4O6S and a molecular weight of 870.99 g/mol. Its IUPAC name is 4-[4-(2-hydroxy-4-oxo-3-spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-ylcyclobut-2-en-1-ylidene)spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxybutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[4-(2-hydroxy-4-oxo-3-spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-ylcyclobut-2-en-1-ylidene)spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxybutane-1-sulfonic acid
• PubChem CID: 158030054
• Molecular Formula: C54H38N4O6S
• Molecular Weight: 870.99 g/mol
• Exact Mass: 870.25
• IUPAC Name: 4-[4-(2-hydroxy-4-oxo-3-spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-ylcyclobut-2-en-1-ylidene)spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxybutane-1-sulfonic acid
• SMILES: O=C1C(c2ccc3cccc4c3c2NC2(N4)c3ccccc3-c3ccccc32)=C(O)C1=c1ccc2cccc3c2c1=NC1(N3)c2ccccc2-c2ccc(OCCCCS(=O)(=O)O)cc21
• InChI: InChI=1S/C54H38N4O6S/c59-51-47(37-24-21-30-11-9-19-43-45(30)49(37)57-53(55-43)39-16-4-1-13-33(39)34-14-2-5-17-40(34)53)52(60)48(51)38-25-22-31-12-10-20-44-46(31)50(38)58-54(56-44)41-18-6-3-15-35(41)36-26-23-32(29-42(36)54)64-27-7-8-28-65(61,62)63/h1-6,9-26,29,55-57,59H,7-8,27-28H2,(H,61,62,63)
• InChIKey: SHVLQBYLFCUBEK-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 149.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.99
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxy-4-oxo-3-spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-ylcyclobut-2-en-1-ylidene)spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxybutane-1-sulfonic acid?

The IUPAC name of 4-[4-(2-hydroxy-4-oxo-3-spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-ylcyclobut-2-en-1-ylidene)spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxybutane-1-sulfonic acid (CID 158030054) is 4-[4-(2-hydroxy-4-oxo-3-spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-ylcyclobut-2-en-1-ylidene)spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxybutane-1-sulfonic acid.

What is the SMILES notation for 4-[4-(2-hydroxy-4-oxo-3-spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-ylcyclobut-2-en-1-ylidene)spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxybutane-1-sulfonic acid?

The canonical SMILES for 4-[4-(2-hydroxy-4-oxo-3-spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-ylcyclobut-2-en-1-ylidene)spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxybutane-1-sulfonic acid is O=C1C(c2ccc3cccc4c3c2NC2(N4)c3ccccc3-c3ccccc32)=C(O)C1=c1ccc2cccc3c2c1=NC1(N3)c2ccccc2-c2ccc(OCCCCS(=O)(=O)O)cc21.

What is the InChIKey of 4-[4-(2-hydroxy-4-oxo-3-spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-ylcyclobut-2-en-1-ylidene)spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxybutane-1-sulfonic acid?

The InChIKey is SHVLQBYLFCUBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N4O6S/c59-51-47(37-24-21-30-11-9-19-43-45(30)49(37)57-53(55-43)39-16-4-1-13-33(39)34-14-2-5-17-40(34)53)52(60)48(51)38-25-22-31-12-10-20-44-46(31)50(38)58-54(56-44)41-18-6-3-15-35(41)36-26-23-32(29-42(36)54)64-27-7-8-28-65(61,62)63/h1-6,9-26,29,55-57,59H,7-8,27-28H2,(H,61,62,63).

What are the key properties of 4-[4-(2-hydroxy-4-oxo-3-spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-ylcyclobut-2-en-1-ylidene)spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxybutane-1-sulfonic acid?

4-[4-(2-hydroxy-4-oxo-3-spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-ylcyclobut-2-en-1-ylidene)spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxybutane-1-sulfonic acid has a molecular weight of 870.99 g/mol, XLogP of 9.39, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-hydroxy-4-oxo-3-spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-ylcyclobut-2-en-1-ylidene)spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxybutane-1-sulfonic acid is sourced from PubChem (CID 158030054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).