2-methyl-5-[2-[4-[5-[2-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione

C53H30N6O9 — CID 136503960

About 2-methyl-5-[2-[4-[5-[2-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione

2-methyl-5-[2-[4-[5-[2-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione (PubChem CID 136503960) has the molecular formula C53H30N6O9 and a molecular weight of 894.86 g/mol. Its IUPAC name is 2-methyl-5-[2-[4-[5-[2-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[2-[4-[5-[2-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
• PubChem CID: 136503960
• Molecular Formula: C53H30N6O9
• Molecular Weight: 894.86 g/mol
• Exact Mass: 894.21
• IUPAC Name: 2-methyl-5-[2-[4-[5-[2-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
• SMILES: Cc1ccc2[nH]c(-c3ccc(N4C(=O)c5ccc(Oc6ccc7c(c6)C(=O)N(c6ccc(N8C(=O)c9ccc(-c%10ccc%11c(c%10)C(=O)N(C)C%11=O)cc9C8=O)cc6)C7=O)cc5C4=O)cc3)nc2c1
• InChI: InChI=1S/C53H30N6O9/c1-26-3-20-43-44(21-26)55-45(54-43)27-4-8-30(9-5-27)57-49(63)37-18-14-33(24-41(37)52(57)66)68-34-15-19-38-42(25-34)53(67)59(50(38)64)32-12-10-31(11-13-32)58-48(62)36-17-7-29(23-40(36)51(58)65)28-6-16-35-39(22-28)47(61)56(2)46(35)60/h3-25H,1-2H3,(H,54,55)
• InChIKey: JLNJJVNAHXAIRK-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 187.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.86
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[4-[5-[2-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[2-[4-[5-[2-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione (CID 136503960) is 2-methyl-5-[2-[4-[5-[2-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione.

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

The canonical SMILES for 2-methyl-5-[2-[4-[5-[2-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione is Cc1ccc2[nH]c(-c3ccc(N4C(=O)c5ccc(Oc6ccc7c(c6)C(=O)N(c6ccc(N8C(=O)c9ccc(-c%10ccc%11c(c%10)C(=O)N(C)C%11=O)cc9C8=O)cc6)C7=O)cc5C4=O)cc3)nc2c1.

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

The InChIKey is JLNJJVNAHXAIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N6O9/c1-26-3-20-43-44(21-26)55-45(54-43)27-4-8-30(9-5-27)57-49(63)37-18-14-33(24-41(37)52(57)66)68-34-15-19-38-42(25-34)53(67)59(50(38)64)32-12-10-31(11-13-32)58-48(62)36-17-7-29(23-40(36)51(58)65)28-6-16-35-39(22-28)47(61)56(2)46(35)60/h3-25H,1-2H3,(H,54,55).

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

2-methyl-5-[2-[4-[5-[2-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione has a molecular weight of 894.86 g/mol, XLogP of 8.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[2-[4-[5-[2-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 136503960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).