6-(benzylamino)-2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]benzo[de]isoquinoline-1,3-dione

C40H30N2O2 — CID 167712949

About 6-(benzylamino)-2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]benzo[de]isoquinoline-1,3-dione

6-(benzylamino)-2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 167712949) has the molecular formula C40H30N2O2 and a molecular weight of 570.69 g/mol. Its IUPAC name is 6-(benzylamino)-2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-(benzylamino)-2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 167712949
• Molecular Formula: C40H30N2O2
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.23
• IUPAC Name: 6-(benzylamino)-2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]benzo[de]isoquinoline-1,3-dione
• SMILES: C/C(=C(/c1ccccc1)c1ccc(N2C(=O)c3cccc4c(NCc5ccccc5)ccc(c34)C2=O)cc1)c1ccccc1
• InChI: InChI=1S/C40H30N2O2/c1-27(29-14-7-3-8-15-29)37(30-16-9-4-10-17-30)31-20-22-32(23-21-31)42-39(43)34-19-11-18-33-36(25-24-35(38(33)34)40(42)44)41-26-28-12-5-2-6-13-28/h2-25,41H,26H2,1H3/b37-27+
• InChIKey: ZFRUARWCHLQGNS-NXEFEZKASA-N
• XLogP: 9.23
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 6-(benzylamino)-2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]benzo[de]isoquinoline-1,3-dione (CID 167712949) is 6-(benzylamino)-2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 6-(benzylamino)-2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 6-(benzylamino)-2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]benzo[de]isoquinoline-1,3-dione is C/C(=C(/c1ccccc1)c1ccc(N2C(=O)c3cccc4c(NCc5ccccc5)ccc(c34)C2=O)cc1)c1ccccc1.

What is the InChIKey of 6-(benzylamino)-2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is ZFRUARWCHLQGNS-NXEFEZKASA-N. The full InChI is InChI=1S/C40H30N2O2/c1-27(29-14-7-3-8-15-29)37(30-16-9-4-10-17-30)31-20-22-32(23-21-31)42-39(43)34-19-11-18-33-36(25-24-35(38(33)34)40(42)44)41-26-28-12-5-2-6-13-28/h2-25,41H,26H2,1H3/b37-27+.

What are the key properties of 6-(benzylamino)-2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]benzo[de]isoquinoline-1,3-dione?

6-(benzylamino)-2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 570.69 g/mol, XLogP of 9.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(benzylamino)-2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 167712949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).