2-[5-[2-[3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-6-chlorobenzo[de]isoquinoline-1,3-dione;6-chloro-2-[5-[2-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzo[de]isoquinoline-1,3-dione

C78H36BrCl3F12N4O12 — CID 157077651

About 2-[5-[2-[3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-6-chlorobenzo[de]isoquinoline-1,3-dione;6-chloro-2-[5-[2-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzo[de]isoquinoline-1,3-dione

2-[5-[2-[3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-6-chlorobenzo[de]isoquinoline-1,3-dione;6-chloro-2-[5-[2-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 157077651) has the molecular formula C78H36BrCl3F12N4O12 and a molecular weight of 1635.40 g/mol. Its IUPAC name is 2-[5-[2-[3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-6-chlorobenzo[de]isoquinoline-1,3-dione;6-chloro-2-[5-[2-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[5-[2-[3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-6-chlorobenzo[de]isoquinoline-1,3-dione;6-chloro-2-[5-[2-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 157077651
• Molecular Formula: C78H36BrCl3F12N4O12
• Molecular Weight: 1635.40 g/mol
• Exact Mass: 1632.04
• IUPAC Name: 2-[5-[2-[3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-6-chlorobenzo[de]isoquinoline-1,3-dione;6-chloro-2-[5-[2-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1c1cc(C(c2ccc(O)c(N3C(=O)c4cccc5c(Br)ccc(c45)C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O.O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1c1cc(C(c2ccc(O)c(N3C(=O)c4cccc5c(Cl)ccc(c45)C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O
• InChI: InChI=1S/C39H18BrClF6N2O6.C39H18Cl2F6N2O6/c2*40-25-11-9-23-31-19(25)3-1-5-21(31)33(52)48(35(23)54)27-15-17(7-13-29(27)50)37(38(42,43)44,39(45,46)47)18-8-14-30(51)28(16-18)49-34(53)22-6-2-4-20-26(41)12-10-24(32(20)22)36(49)55/h2*1-16,50-51H
• InChIKey: ADDVSGCJJXEKHJ-UHFFFAOYSA-N
• XLogP: 19.55
• TPSA: 230.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.40
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-6-chlorobenzo[de]isoquinoline-1,3-dione;6-chloro-2-[5-[2-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[5-[2-[3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-6-chlorobenzo[de]isoquinoline-1,3-dione;6-chloro-2-[5-[2-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzo[de]isoquinoline-1,3-dione (CID 157077651) is 2-[5-[2-[3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-6-chlorobenzo[de]isoquinoline-1,3-dione;6-chloro-2-[5-[2-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[5-[2-[3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-6-chlorobenzo[de]isoquinoline-1,3-dione;6-chloro-2-[5-[2-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[5-[2-[3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-6-chlorobenzo[de]isoquinoline-1,3-dione;6-chloro-2-[5-[2-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1c1cc(C(c2ccc(O)c(N3C(=O)c4cccc5c(Br)ccc(c45)C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O.O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1c1cc(C(c2ccc(O)c(N3C(=O)c4cccc5c(Cl)ccc(c45)C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O.

What is the InChIKey of 2-[5-[2-[3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-6-chlorobenzo[de]isoquinoline-1,3-dione;6-chloro-2-[5-[2-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is ADDVSGCJJXEKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H18BrClF6N2O6.C39H18Cl2F6N2O6/c2*40-25-11-9-23-31-19(25)3-1-5-21(31)33(52)48(35(23)54)27-15-17(7-13-29(27)50)37(38(42,43)44,39(45,46)47)18-8-14-30(51)28(16-18)49-34(53)22-6-2-4-20-26(41)12-10-24(32(20)22)36(49)55/h2*1-16,50-51H.

What are the key properties of 2-[5-[2-[3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-6-chlorobenzo[de]isoquinoline-1,3-dione;6-chloro-2-[5-[2-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzo[de]isoquinoline-1,3-dione?

2-[5-[2-[3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-6-chlorobenzo[de]isoquinoline-1,3-dione;6-chloro-2-[5-[2-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 1635.40 g/mol, XLogP of 19.55, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-6-chlorobenzo[de]isoquinoline-1,3-dione;6-chloro-2-[5-[2-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 157077651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).