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

C40H30N2O2 — CID 167712949

IUPAC6-(benzylamino)-2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]benzo[de]isoquinoline-1,3-dione
SMILESC/C(=C(/c1ccccc1)c1ccc(N2C(=O)c3cccc4c(NCc5ccccc5)ccc(c34)C2=O)cc1)c1ccccc1
InChIInChI=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+
InChIKeyZFRUARWCHLQGNS-NXEFEZKASA-N
MW570.69 g/mol
LogP9.23
Rot. Bonds7

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 Name6-(benzylamino)-2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]benzo[de]isoquinoline-1,3-dione
PubChem CID167712949
Molecular FormulaC40H30N2O2
Molecular Weight570.69 g/mol
Exact Mass570.23
IUPAC Name6-(benzylamino)-2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]benzo[de]isoquinoline-1,3-dione
SMILESC/C(=C(/c1ccccc1)c1ccc(N2C(=O)c3cccc4c(NCc5ccccc5)ccc(c34)C2=O)cc1)c1ccccc1
InChIInChI=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+
InChIKeyZFRUARWCHLQGNS-NXEFEZKASA-N
XLogP9.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).