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

C53H35N3O6 — CID 162769468

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

2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-diphenoxyphenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione (PubChem CID 162769468) has the molecular formula C53H35N3O6 and a molecular weight of 809.88 g/mol. Its IUPAC name is 2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-diphenoxyphenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-diphenoxyphenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione
• PubChem CID: 162769468
• Molecular Formula: C53H35N3O6
• Molecular Weight: 809.88 g/mol
• Exact Mass: 809.25
• IUPAC Name: 2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-diphenoxyphenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione
• SMILES: Cc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(-c4cc(Oc5ccccc5)c(N5C(=O)c6ccc(-c7ccc(N)cc7)cc6C5=O)c(Oc5ccccc5)c4)cc2)C3=O)cc1
• InChI: InChI=1S/C53H35N3O6/c1-32-12-14-33(15-13-32)36-20-26-43-45(28-36)52(59)55(50(43)57)40-24-18-35(19-25-40)38-30-47(61-41-8-4-2-5-9-41)49(48(31-38)62-42-10-6-3-7-11-42)56-51(58)44-27-21-37(29-46(44)53(56)60)34-16-22-39(54)23-17-34/h2-31H,54H2,1H3
• InChIKey: MIVLOJLLEAKVNC-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 119.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.88
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-diphenoxyphenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione (CID 162769468) is 2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-diphenoxyphenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione.

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

The canonical SMILES for 2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-diphenoxyphenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione is Cc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(-c4cc(Oc5ccccc5)c(N5C(=O)c6ccc(-c7ccc(N)cc7)cc6C5=O)c(Oc5ccccc5)c4)cc2)C3=O)cc1.

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

The InChIKey is MIVLOJLLEAKVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3O6/c1-32-12-14-33(15-13-32)36-20-26-43-45(28-36)52(59)55(50(43)57)40-24-18-35(19-25-40)38-30-47(61-41-8-4-2-5-9-41)49(48(31-38)62-42-10-6-3-7-11-42)56-51(58)44-27-21-37(29-46(44)53(56)60)34-16-22-39(54)23-17-34/h2-31H,54H2,1H3.

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

2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-diphenoxyphenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione has a molecular weight of 809.88 g/mol, XLogP of 11.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-diphenoxyphenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 162769468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).