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

C36H26N4O6 — CID 171043375

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

5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-dimethoxyphenyl]isoindole-1,3-dione (PubChem CID 171043375) has the molecular formula C36H26N4O6 and a molecular weight of 610.63 g/mol. Its IUPAC name is 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-dimethoxyphenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-dimethoxyphenyl]isoindole-1,3-dione
• PubChem CID: 171043375
• Molecular Formula: C36H26N4O6
• Molecular Weight: 610.63 g/mol
• Exact Mass: 610.19
• IUPAC Name: 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-dimethoxyphenyl]isoindole-1,3-dione
• SMILES: COc1cc(N2C(=O)c3ccc(-c4ccc(N)cc4)cc3C2=O)cc(OC)c1N1C(=O)c2ccc(-c3ccc(N)cc3)cc2C1=O
• InChI: InChI=1S/C36H26N4O6/c1-45-30-17-25(39-33(41)26-13-7-21(15-28(26)35(39)43)19-3-9-23(37)10-4-19)18-31(46-2)32(30)40-34(42)27-14-8-22(16-29(27)36(40)44)20-5-11-24(38)12-6-20/h3-18H,37-38H2,1-2H3
• InChIKey: IEKAAHRIHWWKLI-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 145.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.63
LogP ≤ 5	5.80
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-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-dimethoxyphenyl]isoindole-1,3-dione?

The IUPAC name of 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-dimethoxyphenyl]isoindole-1,3-dione (CID 171043375) is 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-dimethoxyphenyl]isoindole-1,3-dione.

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

The canonical SMILES for 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-dimethoxyphenyl]isoindole-1,3-dione is COc1cc(N2C(=O)c3ccc(-c4ccc(N)cc4)cc3C2=O)cc(OC)c1N1C(=O)c2ccc(-c3ccc(N)cc3)cc2C1=O.

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

The InChIKey is IEKAAHRIHWWKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4O6/c1-45-30-17-25(39-33(41)26-13-7-21(15-28(26)35(39)43)19-3-9-23(37)10-4-19)18-31(46-2)32(30)40-34(42)27-14-8-22(16-29(27)36(40)44)20-5-11-24(38)12-6-20/h3-18H,37-38H2,1-2H3.

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

5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-dimethoxyphenyl]isoindole-1,3-dione has a molecular weight of 610.63 g/mol, XLogP of 5.80, 6 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-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-dimethoxyphenyl]isoindole-1,3-dione is sourced from PubChem (CID 171043375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).