5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-di(propan-2-yl)phenyl]sulfonyl-2-propan-2-ylphenyl]isoindole-1,3-dione

C49H44N4O6S — CID 171043357

About 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-di(propan-2-yl)phenyl]sulfonyl-2-propan-2-ylphenyl]isoindole-1,3-dione

5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-di(propan-2-yl)phenyl]sulfonyl-2-propan-2-ylphenyl]isoindole-1,3-dione (PubChem CID 171043357) has the molecular formula C49H44N4O6S and a molecular weight of 816.98 g/mol. Its IUPAC name is 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-di(propan-2-yl)phenyl]sulfonyl-2-propan-2-ylphenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-di(propan-2-yl)phenyl]sulfonyl-2-propan-2-ylphenyl]isoindole-1,3-dione
• PubChem CID: 171043357
• Molecular Formula: C49H44N4O6S
• Molecular Weight: 816.98 g/mol
• Exact Mass: 816.30
• IUPAC Name: 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-di(propan-2-yl)phenyl]sulfonyl-2-propan-2-ylphenyl]isoindole-1,3-dione
• SMILES: CC(C)c1cc(S(=O)(=O)c2cc(C(C)C)c(N3C(=O)c4ccc(-c5ccc(N)cc5)cc4C3=O)cc2C(C)C)ccc1N1C(=O)c2ccc(-c3ccc(N)cc3)cc2C1=O
• InChI: InChI=1S/C49H44N4O6S/c1-26(2)38-23-35(17-20-43(38)52-46(54)36-18-11-31(21-41(36)48(52)56)29-7-13-33(50)14-8-29)60(58,59)45-25-39(27(3)4)44(24-40(45)28(5)6)53-47(55)37-19-12-32(22-42(37)49(53)57)30-9-15-34(51)16-10-30/h7-28H,50-51H2,1-6H3
• InChIKey: ITFHNJZYACZMMT-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 160.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.98
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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]-2,5-di(propan-2-yl)phenyl]sulfonyl-2-propan-2-ylphenyl]isoindole-1,3-dione?

The IUPAC name of 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-di(propan-2-yl)phenyl]sulfonyl-2-propan-2-ylphenyl]isoindole-1,3-dione (CID 171043357) is 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-di(propan-2-yl)phenyl]sulfonyl-2-propan-2-ylphenyl]isoindole-1,3-dione.

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

The canonical SMILES for 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-di(propan-2-yl)phenyl]sulfonyl-2-propan-2-ylphenyl]isoindole-1,3-dione is CC(C)c1cc(S(=O)(=O)c2cc(C(C)C)c(N3C(=O)c4ccc(-c5ccc(N)cc5)cc4C3=O)cc2C(C)C)ccc1N1C(=O)c2ccc(-c3ccc(N)cc3)cc2C1=O.

What is the InChIKey of 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-di(propan-2-yl)phenyl]sulfonyl-2-propan-2-ylphenyl]isoindole-1,3-dione?

The InChIKey is ITFHNJZYACZMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44N4O6S/c1-26(2)38-23-35(17-20-43(38)52-46(54)36-18-11-31(21-41(36)48(52)56)29-7-13-33(50)14-8-29)60(58,59)45-25-39(27(3)4)44(24-40(45)28(5)6)53-47(55)37-19-12-32(22-42(37)49(53)57)30-9-15-34(51)16-10-30/h7-28H,50-51H2,1-6H3.

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

5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-di(propan-2-yl)phenyl]sulfonyl-2-propan-2-ylphenyl]isoindole-1,3-dione has a molecular weight of 816.98 g/mol, XLogP of 9.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2,5-di(propan-2-yl)phenyl]sulfonyl-2-propan-2-ylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 171043357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).