6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-[2-(6-propoxynaphthalen-2-yl)ethynyl]phenyl]benzo[de]isoquinoline-1,3-dione

C36H22F7NO3 — CID 102402874

About 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-[2-(6-propoxynaphthalen-2-yl)ethynyl]phenyl]benzo[de]isoquinoline-1,3-dione

6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-[2-(6-propoxynaphthalen-2-yl)ethynyl]phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 102402874) has the molecular formula C36H22F7NO3 and a molecular weight of 649.56 g/mol. Its IUPAC name is 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-[2-(6-propoxynaphthalen-2-yl)ethynyl]phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-[2-(6-propoxynaphthalen-2-yl)ethynyl]phenyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 102402874
• Molecular Formula: C36H22F7NO3
• Molecular Weight: 649.56 g/mol
• Exact Mass: 649.15
• IUPAC Name: 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-[2-(6-propoxynaphthalen-2-yl)ethynyl]phenyl]benzo[de]isoquinoline-1,3-dione
• SMILES: CCCOc1ccc2cc(C#Cc3ccc(N4C(=O)c5cccc6c(C(F)(F)C(F)(F)C(F)(F)F)ccc(c56)C4=O)cc3)ccc2c1
• InChI: InChI=1S/C36H22F7NO3/c1-2-18-47-26-15-12-23-19-22(8-11-24(23)20-26)7-6-21-9-13-25(14-10-21)44-32(45)28-5-3-4-27-30(17-16-29(31(27)28)33(44)46)34(37,38)35(39,40)36(41,42)43/h3-5,8-17,19-20H,2,18H2,1H3
• InChIKey: IJELBHPSMNOZLH-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.56
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-[2-(6-propoxynaphthalen-2-yl)ethynyl]phenyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-[2-(6-propoxynaphthalen-2-yl)ethynyl]phenyl]benzo[de]isoquinoline-1,3-dione (CID 102402874) is 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-[2-(6-propoxynaphthalen-2-yl)ethynyl]phenyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-[2-(6-propoxynaphthalen-2-yl)ethynyl]phenyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-[2-(6-propoxynaphthalen-2-yl)ethynyl]phenyl]benzo[de]isoquinoline-1,3-dione is CCCOc1ccc2cc(C#Cc3ccc(N4C(=O)c5cccc6c(C(F)(F)C(F)(F)C(F)(F)F)ccc(c56)C4=O)cc3)ccc2c1.

What is the InChIKey of 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-[2-(6-propoxynaphthalen-2-yl)ethynyl]phenyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is IJELBHPSMNOZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22F7NO3/c1-2-18-47-26-15-12-23-19-22(8-11-24(23)20-26)7-6-21-9-13-25(14-10-21)44-32(45)28-5-3-4-27-30(17-16-29(31(27)28)33(44)46)34(37,38)35(39,40)36(41,42)43/h3-5,8-17,19-20H,2,18H2,1H3.

What are the key properties of 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-[2-(6-propoxynaphthalen-2-yl)ethynyl]phenyl]benzo[de]isoquinoline-1,3-dione?

6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-[2-(6-propoxynaphthalen-2-yl)ethynyl]phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 649.56 g/mol, XLogP of 9.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-[2-(6-propoxynaphthalen-2-yl)ethynyl]phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102402874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).