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

C46H30N4O4 — CID 171043367

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

5-(4-aminophenyl)-2-[4-[4-[3-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]isoindole-1,3-dione (PubChem CID 171043367) has the molecular formula C46H30N4O4 and a molecular weight of 702.77 g/mol. Its IUPAC name is 5-(4-aminophenyl)-2-[4-[4-[3-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-(4-aminophenyl)-2-[4-[4-[3-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]isoindole-1,3-dione
• PubChem CID: 171043367
• Molecular Formula: C46H30N4O4
• Molecular Weight: 702.77 g/mol
• Exact Mass: 702.23
• IUPAC Name: 5-(4-aminophenyl)-2-[4-[4-[3-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]isoindole-1,3-dione
• SMILES: Nc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(-c5cccc(N6C(=O)c7ccc(-c8ccc(N)cc8)cc7C6=O)c5)cc4)cc2)C3=O)cc1
• InChI: InChI=1S/C46H30N4O4/c47-35-16-8-30(9-17-35)33-14-22-39-41(25-33)45(53)49(43(39)51)37-20-12-28(13-21-37)27-4-6-29(7-5-27)32-2-1-3-38(24-32)50-44(52)40-23-15-34(26-42(40)46(50)54)31-10-18-36(48)19-11-31/h1-26H,47-48H2
• InChIKey: IXUQZVHEWDKDJX-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 126.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.77
LogP ≤ 5	9.12
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-[4-[4-[3-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]isoindole-1,3-dione?

The IUPAC name of 5-(4-aminophenyl)-2-[4-[4-[3-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]isoindole-1,3-dione (CID 171043367) is 5-(4-aminophenyl)-2-[4-[4-[3-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]isoindole-1,3-dione.

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

The canonical SMILES for 5-(4-aminophenyl)-2-[4-[4-[3-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]isoindole-1,3-dione is Nc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(-c5cccc(N6C(=O)c7ccc(-c8ccc(N)cc8)cc7C6=O)c5)cc4)cc2)C3=O)cc1.

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

The InChIKey is IXUQZVHEWDKDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4O4/c47-35-16-8-30(9-17-35)33-14-22-39-41(25-33)45(53)49(43(39)51)37-20-12-28(13-21-37)27-4-6-29(7-5-27)32-2-1-3-38(24-32)50-44(52)40-23-15-34(26-42(40)46(50)54)31-10-18-36(48)19-11-31/h1-26H,47-48H2.

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

5-(4-aminophenyl)-2-[4-[4-[3-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]isoindole-1,3-dione has a molecular weight of 702.77 g/mol, XLogP of 9.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-aminophenyl)-2-[4-[4-[3-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 171043367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).