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

C40H24Cl2N4O6S — CID 171043271

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

5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2-chlorophenyl]sulfonyl-3-chlorophenyl]isoindole-1,3-dione (PubChem CID 171043271) has the molecular formula C40H24Cl2N4O6S and a molecular weight of 759.63 g/mol. Its IUPAC name is 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2-chlorophenyl]sulfonyl-3-chlorophenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2-chlorophenyl]sulfonyl-3-chlorophenyl]isoindole-1,3-dione
• PubChem CID: 171043271
• Molecular Formula: C40H24Cl2N4O6S
• Molecular Weight: 759.63 g/mol
• Exact Mass: 758.08
• IUPAC Name: 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2-chlorophenyl]sulfonyl-3-chlorophenyl]isoindole-1,3-dione
• SMILES: Nc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(S(=O)(=O)c4ccc(N5C(=O)c6ccc(-c7ccc(N)cc7)cc6C5=O)cc4Cl)c(Cl)c2)C3=O)cc1
• InChI: InChI=1S/C40H24Cl2N4O6S/c41-33-19-27(45-37(47)29-13-5-23(17-31(29)39(45)49)21-1-7-25(43)8-2-21)11-15-35(33)53(51,52)36-16-12-28(20-34(36)42)46-38(48)30-14-6-24(18-32(30)40(46)50)22-3-9-26(44)10-4-22/h1-20H,43-44H2
• InChIKey: XBMCUJBAUUIKQF-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 160.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.63
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-chlorophenyl]sulfonyl-3-chlorophenyl]isoindole-1,3-dione?

The IUPAC name of 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2-chlorophenyl]sulfonyl-3-chlorophenyl]isoindole-1,3-dione (CID 171043271) is 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2-chlorophenyl]sulfonyl-3-chlorophenyl]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-chlorophenyl]sulfonyl-3-chlorophenyl]isoindole-1,3-dione?

The canonical SMILES for 5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2-chlorophenyl]sulfonyl-3-chlorophenyl]isoindole-1,3-dione is Nc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(S(=O)(=O)c4ccc(N5C(=O)c6ccc(-c7ccc(N)cc7)cc6C5=O)cc4Cl)c(Cl)c2)C3=O)cc1.

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

The InChIKey is XBMCUJBAUUIKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24Cl2N4O6S/c41-33-19-27(45-37(47)29-13-5-23(17-31(29)39(45)49)21-1-7-25(43)8-2-21)11-15-35(33)53(51,52)36-16-12-28(20-34(36)42)46-38(48)30-14-6-24(18-32(30)40(46)50)22-3-9-26(44)10-4-22/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-chlorophenyl]sulfonyl-3-chlorophenyl]isoindole-1,3-dione?

5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2-chlorophenyl]sulfonyl-3-chlorophenyl]isoindole-1,3-dione has a molecular weight of 759.63 g/mol, XLogP of 7.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-chlorophenyl]sulfonyl-3-chlorophenyl]isoindole-1,3-dione is sourced from PubChem (CID 171043271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).