6-[(E)-2-[4-[(E)-2-(1,3-dioxobenzo[de]isoquinolin-6-yl)ethenyl]-2,5-didodecoxyphenyl]ethenyl]benzo[de]isoquinoline-1,3-dione

C58H68N2O6 — CID 101466073

About 6-[(E)-2-[4-[(E)-2-(1,3-dioxobenzo[de]isoquinolin-6-yl)ethenyl]-2,5-didodecoxyphenyl]ethenyl]benzo[de]isoquinoline-1,3-dione

6-[(E)-2-[4-[(E)-2-(1,3-dioxobenzo[de]isoquinolin-6-yl)ethenyl]-2,5-didodecoxyphenyl]ethenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 101466073) has the molecular formula C58H68N2O6 and a molecular weight of 889.19 g/mol. Its IUPAC name is 6-[(E)-2-[4-[(E)-2-(1,3-dioxobenzo[de]isoquinolin-6-yl)ethenyl]-2,5-didodecoxyphenyl]ethenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-[(E)-2-[4-[(E)-2-(1,3-dioxobenzo[de]isoquinolin-6-yl)ethenyl]-2,5-didodecoxyphenyl]ethenyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 101466073
• Molecular Formula: C58H68N2O6
• Molecular Weight: 889.19 g/mol
• Exact Mass: 888.51
• IUPAC Name: 6-[(E)-2-[4-[(E)-2-(1,3-dioxobenzo[de]isoquinolin-6-yl)ethenyl]-2,5-didodecoxyphenyl]ethenyl]benzo[de]isoquinoline-1,3-dione
• SMILES: CCCCCCCCCCCCOc1cc(/C=C/c2ccc3c4c(cccc24)C(=O)NC3=O)c(OCCCCCCCCCCCC)cc1/C=C/c1ccc2c3c(cccc13)C(=O)NC2=O
• InChI: InChI=1S/C58H68N2O6/c1-3-5-7-9-11-13-15-17-19-21-37-65-51-39-44(32-30-42-34-36-50-54-46(42)26-24-28-48(54)56(62)60-58(50)64)52(66-38-22-20-18-16-14-12-10-8-6-4-2)40-43(51)31-29-41-33-35-49-53-45(41)25-23-27-47(53)55(61)59-57(49)63/h23-36,39-40H,3-22,37-38H2,1-2H3,(H,59,61,63)(H,60,62,64)/b31-29+,32-30+
• InChIKey: PEALNHJMIAOXDS-JWTBXLROSA-N
• XLogP: 14.70
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.19
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[4-[(E)-2-(1,3-dioxobenzo[de]isoquinolin-6-yl)ethenyl]-2,5-didodecoxyphenyl]ethenyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 6-[(E)-2-[4-[(E)-2-(1,3-dioxobenzo[de]isoquinolin-6-yl)ethenyl]-2,5-didodecoxyphenyl]ethenyl]benzo[de]isoquinoline-1,3-dione (CID 101466073) is 6-[(E)-2-[4-[(E)-2-(1,3-dioxobenzo[de]isoquinolin-6-yl)ethenyl]-2,5-didodecoxyphenyl]ethenyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 6-[(E)-2-[4-[(E)-2-(1,3-dioxobenzo[de]isoquinolin-6-yl)ethenyl]-2,5-didodecoxyphenyl]ethenyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 6-[(E)-2-[4-[(E)-2-(1,3-dioxobenzo[de]isoquinolin-6-yl)ethenyl]-2,5-didodecoxyphenyl]ethenyl]benzo[de]isoquinoline-1,3-dione is CCCCCCCCCCCCOc1cc(/C=C/c2ccc3c4c(cccc24)C(=O)NC3=O)c(OCCCCCCCCCCCC)cc1/C=C/c1ccc2c3c(cccc13)C(=O)NC2=O.

What is the InChIKey of 6-[(E)-2-[4-[(E)-2-(1,3-dioxobenzo[de]isoquinolin-6-yl)ethenyl]-2,5-didodecoxyphenyl]ethenyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is PEALNHJMIAOXDS-JWTBXLROSA-N. The full InChI is InChI=1S/C58H68N2O6/c1-3-5-7-9-11-13-15-17-19-21-37-65-51-39-44(32-30-42-34-36-50-54-46(42)26-24-28-48(54)56(62)60-58(50)64)52(66-38-22-20-18-16-14-12-10-8-6-4-2)40-43(51)31-29-41-33-35-49-53-45(41)25-23-27-47(53)55(61)59-57(49)63/h23-36,39-40H,3-22,37-38H2,1-2H3,(H,59,61,63)(H,60,62,64)/b31-29+,32-30+.

What are the key properties of 6-[(E)-2-[4-[(E)-2-(1,3-dioxobenzo[de]isoquinolin-6-yl)ethenyl]-2,5-didodecoxyphenyl]ethenyl]benzo[de]isoquinoline-1,3-dione?

6-[(E)-2-[4-[(E)-2-(1,3-dioxobenzo[de]isoquinolin-6-yl)ethenyl]-2,5-didodecoxyphenyl]ethenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 889.19 g/mol, XLogP of 14.70, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-2-[4-[(E)-2-(1,3-dioxobenzo[de]isoquinolin-6-yl)ethenyl]-2,5-didodecoxyphenyl]ethenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 101466073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).