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

C40H24Cl2N4O4 — CID 171043321

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

5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-dichlorophenyl]phenyl]isoindole-1,3-dione (PubChem CID 171043321) has the molecular formula C40H24Cl2N4O4 and a molecular weight of 695.56 g/mol. Its IUPAC name is 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-dichlorophenyl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-dichlorophenyl]phenyl]isoindole-1,3-dione
• PubChem CID: 171043321
• Molecular Formula: C40H24Cl2N4O4
• Molecular Weight: 695.56 g/mol
• Exact Mass: 694.12
• IUPAC Name: 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-dichlorophenyl]phenyl]isoindole-1,3-dione
• SMILES: Nc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(-c4cc(Cl)c(N5C(=O)c6ccc(-c7ccc(N)cc7)cc6C5=O)cc4Cl)cc2)C3=O)cc1
• InChI: InChI=1S/C40H24Cl2N4O4/c41-34-20-36(46-38(48)30-16-8-25(18-33(30)40(46)50)22-3-11-27(44)12-4-22)35(42)19-31(34)23-5-13-28(14-6-23)45-37(47)29-15-7-24(17-32(29)39(45)49)21-1-9-26(43)10-2-21/h1-20H,43-44H2
• InChIKey: CIXAVAYRGNVCAN-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 126.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.56
LogP ≤ 5	8.76
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]-2,5-dichlorophenyl]phenyl]isoindole-1,3-dione?

The IUPAC name of 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-dichlorophenyl]phenyl]isoindole-1,3-dione (CID 171043321) is 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-dichlorophenyl]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]-2,5-dichlorophenyl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-dichlorophenyl]phenyl]isoindole-1,3-dione is Nc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(-c4cc(Cl)c(N5C(=O)c6ccc(-c7ccc(N)cc7)cc6C5=O)cc4Cl)cc2)C3=O)cc1.

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

The InChIKey is CIXAVAYRGNVCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24Cl2N4O4/c41-34-20-36(46-38(48)30-16-8-25(18-33(30)40(46)50)22-3-11-27(44)12-4-22)35(42)19-31(34)23-5-13-28(14-6-23)45-37(47)29-15-7-24(17-32(29)39(45)49)21-1-9-26(43)10-2-21/h1-20H,43-44H2.

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

5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-dichlorophenyl]phenyl]isoindole-1,3-dione has a molecular weight of 695.56 g/mol, XLogP of 8.76, 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]-2,5-dichlorophenyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 171043321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).