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

C41H25F3N4O4 — CID 171043423

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

5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione (PubChem CID 171043423) has the molecular formula C41H25F3N4O4 and a molecular weight of 694.67 g/mol. Its IUPAC name is 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione
• PubChem CID: 171043423
• Molecular Formula: C41H25F3N4O4
• Molecular Weight: 694.67 g/mol
• Exact Mass: 694.18
• IUPAC Name: 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione
• SMILES: Nc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(N5C(=O)c6ccc(-c7ccc(N)cc7)cc6C5=O)c(C(F)(F)F)c4)cc2)C3=O)cc1
• InChI: InChI=1S/C41H25F3N4O4/c42-41(43,44)35-21-27(9-18-36(35)48-38(50)32-17-8-26(20-34(32)40(48)52)23-3-12-29(46)13-4-23)24-5-14-30(15-6-24)47-37(49)31-16-7-25(19-33(31)39(47)51)22-1-10-28(45)11-2-22/h1-21H,45-46H2
• InChIKey: SSAIMJKQGAPQAW-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 126.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.67
LogP ≤ 5	8.47
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-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione?

The IUPAC name of 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione (CID 171043423) is 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione.

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

The canonical SMILES for 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione is Nc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(N5C(=O)c6ccc(-c7ccc(N)cc7)cc6C5=O)c(C(F)(F)F)c4)cc2)C3=O)cc1.

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

The InChIKey is SSAIMJKQGAPQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25F3N4O4/c42-41(43,44)35-21-27(9-18-36(35)48-38(50)32-17-8-26(20-34(32)40(48)52)23-3-12-29(46)13-4-23)24-5-14-30(15-6-24)47-37(49)31-16-7-25(19-33(31)39(47)51)22-1-10-28(45)11-2-22/h1-21H,45-46H2.

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

5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione has a molecular weight of 694.67 g/mol, XLogP of 8.47, 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-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 171043423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).