2-[2-oxo-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione

C45H36N2O3 — CID 3116603

About 2-[2-oxo-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-oxo-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 3116603) has the molecular formula C45H36N2O3 and a molecular weight of 652.79 g/mol. Its IUPAC name is 2-[2-oxo-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-oxo-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 3116603
• Molecular Formula: C45H36N2O3
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.27
• IUPAC Name: 2-[2-oxo-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
• SMILES: CC1=CC(C)(C)N(C(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21
• InChI: InChI=1S/C45H36N2O3/c1-30-28-44(2,3)47(40(48)29-46-42(49)36-23-13-15-31-16-14-24-37(41(31)36)43(46)50)39-26-25-35(27-38(30)39)45(32-17-7-4-8-18-32,33-19-9-5-10-20-33)34-21-11-6-12-22-34/h4-28H,29H2,1-3H3
• InChIKey: WMACFFWLMUTNQE-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-oxo-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione (CID 3116603) is 2-[2-oxo-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2-oxo-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[2-oxo-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione is CC1=CC(C)(C)N(C(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21.

What is the InChIKey of 2-[2-oxo-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is WMACFFWLMUTNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N2O3/c1-30-28-44(2,3)47(40(48)29-46-42(49)36-23-13-15-31-16-14-24-37(41(31)36)43(46)50)39-26-25-35(27-38(30)39)45(32-17-7-4-8-18-32,33-19-9-5-10-20-33)34-21-11-6-12-22-34/h4-28H,29H2,1-3H3.

What are the key properties of 2-[2-oxo-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione?

2-[2-oxo-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 652.79 g/mol, XLogP of 9.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3116603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).