2-[2,6-di(propan-2-yl)phenyl]-6-isoquinolin-8-ylbenzo[de]isoquinoline-1,3-dione

C33H28N2O2 — CID 135017344

About 2-[2,6-di(propan-2-yl)phenyl]-6-isoquinolin-8-ylbenzo[de]isoquinoline-1,3-dione

2-[2,6-di(propan-2-yl)phenyl]-6-isoquinolin-8-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 135017344) has the molecular formula C33H28N2O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-6-isoquinolin-8-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2,6-di(propan-2-yl)phenyl]-6-isoquinolin-8-ylbenzo[de]isoquinoline-1,3-dione
• PubChem CID: 135017344
• Molecular Formula: C33H28N2O2
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.22
• IUPAC Name: 2-[2,6-di(propan-2-yl)phenyl]-6-isoquinolin-8-ylbenzo[de]isoquinoline-1,3-dione
• SMILES: CC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc3c(-c4cccc5ccncc45)ccc(c23)C1=O
• InChI: InChI=1S/C33H28N2O2/c1-19(2)22-9-6-10-23(20(3)4)31(22)35-32(36)27-13-7-12-26-25(14-15-28(30(26)27)33(35)37)24-11-5-8-21-16-17-34-18-29(21)24/h5-20H,1-4H3
• InChIKey: XKBAIKSOTVOYOI-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 50.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-6-isoquinolin-8-ylbenzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-6-isoquinolin-8-ylbenzo[de]isoquinoline-1,3-dione (CID 135017344) is 2-[2,6-di(propan-2-yl)phenyl]-6-isoquinolin-8-ylbenzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-6-isoquinolin-8-ylbenzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-6-isoquinolin-8-ylbenzo[de]isoquinoline-1,3-dione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc3c(-c4cccc5ccncc45)ccc(c23)C1=O.

What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-6-isoquinolin-8-ylbenzo[de]isoquinoline-1,3-dione?

The InChIKey is XKBAIKSOTVOYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O2/c1-19(2)22-9-6-10-23(20(3)4)31(22)35-32(36)27-13-7-12-26-25(14-15-28(30(26)27)33(35)37)24-11-5-8-21-16-17-34-18-29(21)24/h5-20H,1-4H3.

What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-6-isoquinolin-8-ylbenzo[de]isoquinoline-1,3-dione?

2-[2,6-di(propan-2-yl)phenyl]-6-isoquinolin-8-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 484.60 g/mol, XLogP of 8.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-di(propan-2-yl)phenyl]-6-isoquinolin-8-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 135017344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).