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

C40H26N4O4 — CID 171043216

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

5-(4-aminophenyl)-2-[2-[2-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]isoindole-1,3-dione (PubChem CID 171043216) has the molecular formula C40H26N4O4 and a molecular weight of 626.67 g/mol. Its IUPAC name is 5-(4-aminophenyl)-2-[2-[2-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-(4-aminophenyl)-2-[2-[2-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]isoindole-1,3-dione
• PubChem CID: 171043216
• Molecular Formula: C40H26N4O4
• Molecular Weight: 626.67 g/mol
• Exact Mass: 626.20
• IUPAC Name: 5-(4-aminophenyl)-2-[2-[2-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]isoindole-1,3-dione
• SMILES: Nc1ccc(-c2ccc3c(c2)C(=O)N(c2ccccc2-c2ccccc2N2C(=O)c4ccc(-c5ccc(N)cc5)cc4C2=O)C3=O)cc1
• InChI: InChI=1S/C40H26N4O4/c41-27-15-9-23(10-16-27)25-13-19-31-33(21-25)39(47)43(37(31)45)35-7-3-1-5-29(35)30-6-2-4-8-36(30)44-38(46)32-20-14-26(22-34(32)40(44)48)24-11-17-28(42)18-12-24/h1-22H,41-42H2
• InChIKey: NJAJWESROUVQKL-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 126.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.67
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 5-(4-aminophenyl)-2-[2-[2-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]isoindole-1,3-dione (CID 171043216) is 5-(4-aminophenyl)-2-[2-[2-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]isoindole-1,3-dione.

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

The canonical SMILES for 5-(4-aminophenyl)-2-[2-[2-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]isoindole-1,3-dione is Nc1ccc(-c2ccc3c(c2)C(=O)N(c2ccccc2-c2ccccc2N2C(=O)c4ccc(-c5ccc(N)cc5)cc4C2=O)C3=O)cc1.

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

The InChIKey is NJAJWESROUVQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4O4/c41-27-15-9-23(10-16-27)25-13-19-31-33(21-25)39(47)43(37(31)45)35-7-3-1-5-29(35)30-6-2-4-8-36(30)44-38(46)32-20-14-26(22-34(32)40(44)48)24-11-17-28(42)18-12-24/h1-22H,41-42H2.

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

5-(4-aminophenyl)-2-[2-[2-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]isoindole-1,3-dione has a molecular weight of 626.67 g/mol, XLogP of 7.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-aminophenyl)-2-[2-[2-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 171043216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).