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

C40H24N6O6 — CID 171043439

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

5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-bis(1,3-oxazol-2-yl)phenyl]isoindole-1,3-dione (PubChem CID 171043439) has the molecular formula C40H24N6O6 and a molecular weight of 684.67 g/mol. Its IUPAC name is 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-bis(1,3-oxazol-2-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-bis(1,3-oxazol-2-yl)phenyl]isoindole-1,3-dione
• PubChem CID: 171043439
• Molecular Formula: C40H24N6O6
• Molecular Weight: 684.67 g/mol
• Exact Mass: 684.18
• IUPAC Name: 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-bis(1,3-oxazol-2-yl)phenyl]isoindole-1,3-dione
• SMILES: Nc1ccc(-c2ccc3c(c2)C(=O)N(c2cc(-c4ncco4)c(N4C(=O)c5ccc(-c6ccc(N)cc6)cc5C4=O)cc2-c2ncco2)C3=O)cc1
• InChI: InChI=1S/C40H24N6O6/c41-25-7-1-21(2-8-25)23-5-11-27-29(17-23)39(49)45(37(27)47)33-19-32(36-44-14-16-52-36)34(20-31(33)35-43-13-15-51-35)46-38(48)28-12-6-24(18-30(28)40(46)50)22-3-9-26(42)10-4-22/h1-20H,41-42H2
• InChIKey: HXBNQIHXVXOSJB-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 178.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.67
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-2,5-bis(1,3-oxazol-2-yl)phenyl]isoindole-1,3-dione?

The IUPAC name of 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-bis(1,3-oxazol-2-yl)phenyl]isoindole-1,3-dione (CID 171043439) is 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-bis(1,3-oxazol-2-yl)phenyl]isoindole-1,3-dione.

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

The canonical SMILES for 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-bis(1,3-oxazol-2-yl)phenyl]isoindole-1,3-dione is Nc1ccc(-c2ccc3c(c2)C(=O)N(c2cc(-c4ncco4)c(N4C(=O)c5ccc(-c6ccc(N)cc6)cc5C4=O)cc2-c2ncco2)C3=O)cc1.

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

The InChIKey is HXBNQIHXVXOSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6O6/c41-25-7-1-21(2-8-25)23-5-11-27-29(17-23)39(49)45(37(27)47)33-19-32(36-44-14-16-52-36)34(20-31(33)35-43-13-15-51-35)46-38(48)28-12-6-24(18-30(28)40(46)50)22-3-9-26(42)10-4-22/h1-20H,41-42H2.

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

5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-bis(1,3-oxazol-2-yl)phenyl]isoindole-1,3-dione has a molecular weight of 684.67 g/mol, XLogP of 7.10, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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]-2,5-bis(1,3-oxazol-2-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 171043439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).