5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,3,6-trihydroxyphenyl]sulfonyl-2,3,5-trihydroxyphenyl]isoindole-1,3-dione

C40H26N4O12S — CID 171043243

About 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,3,6-trihydroxyphenyl]sulfonyl-2,3,5-trihydroxyphenyl]isoindole-1,3-dione

5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,3,6-trihydroxyphenyl]sulfonyl-2,3,5-trihydroxyphenyl]isoindole-1,3-dione (PubChem CID 171043243) has the molecular formula C40H26N4O12S and a molecular weight of 786.73 g/mol. Its IUPAC name is 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,3,6-trihydroxyphenyl]sulfonyl-2,3,5-trihydroxyphenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,3,6-trihydroxyphenyl]sulfonyl-2,3,5-trihydroxyphenyl]isoindole-1,3-dione
• PubChem CID: 171043243
• Molecular Formula: C40H26N4O12S
• Molecular Weight: 786.73 g/mol
• Exact Mass: 786.13
• IUPAC Name: 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,3,6-trihydroxyphenyl]sulfonyl-2,3,5-trihydroxyphenyl]isoindole-1,3-dione
• SMILES: Nc1ccc(-c2ccc3c(c2)C(=O)N(c2cc(O)c(S(=O)(=O)c4c(O)cc(N5C(=O)c6ccc(-c7ccc(N)cc7)cc6C5=O)c(O)c4O)c(O)c2O)C3=O)cc1
• InChI: InChI=1S/C40H26N4O12S/c41-21-7-1-17(2-8-21)19-5-11-23-25(13-19)39(53)43(37(23)51)27-15-29(45)35(33(49)31(27)47)57(55,56)36-30(46)16-28(32(48)34(36)50)44-38(52)24-12-6-20(14-26(24)40(44)54)18-3-9-22(42)10-4-18/h1-16,45-50H,41-42H2
• InChIKey: JKXNIPILHNGCHB-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 282.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.73
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,3,6-trihydroxyphenyl]sulfonyl-2,3,5-trihydroxyphenyl]isoindole-1,3-dione?

The IUPAC name of 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,3,6-trihydroxyphenyl]sulfonyl-2,3,5-trihydroxyphenyl]isoindole-1,3-dione (CID 171043243) is 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,3,6-trihydroxyphenyl]sulfonyl-2,3,5-trihydroxyphenyl]isoindole-1,3-dione.

What is the SMILES notation for 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,3,6-trihydroxyphenyl]sulfonyl-2,3,5-trihydroxyphenyl]isoindole-1,3-dione?

The canonical SMILES for 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,3,6-trihydroxyphenyl]sulfonyl-2,3,5-trihydroxyphenyl]isoindole-1,3-dione is Nc1ccc(-c2ccc3c(c2)C(=O)N(c2cc(O)c(S(=O)(=O)c4c(O)cc(N5C(=O)c6ccc(-c7ccc(N)cc7)cc6C5=O)c(O)c4O)c(O)c2O)C3=O)cc1.

What is the InChIKey of 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,3,6-trihydroxyphenyl]sulfonyl-2,3,5-trihydroxyphenyl]isoindole-1,3-dione?

The InChIKey is JKXNIPILHNGCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4O12S/c41-21-7-1-17(2-8-21)19-5-11-23-25(13-19)39(53)43(37(23)51)27-15-29(45)35(33(49)31(27)47)57(55,56)36-30(46)16-28(32(48)34(36)50)44-38(52)24-12-6-20(14-26(24)40(44)54)18-3-9-22(42)10-4-18/h1-16,45-50H,41-42H2.

What are the key properties of 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,3,6-trihydroxyphenyl]sulfonyl-2,3,5-trihydroxyphenyl]isoindole-1,3-dione?

5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,3,6-trihydroxyphenyl]sulfonyl-2,3,5-trihydroxyphenyl]isoindole-1,3-dione has a molecular weight of 786.73 g/mol, XLogP of 4.85, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,3,6-trihydroxyphenyl]sulfonyl-2,3,5-trihydroxyphenyl]isoindole-1,3-dione is sourced from PubChem (CID 171043243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).