7-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2-methylisoindolo[5,6-f]isoindole-1,3,6,8-tetrone

C43H26F6N2O6 — CID 56614906

About 7-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2-methylisoindolo[5,6-f]isoindole-1,3,6,8-tetrone

7-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2-methylisoindolo[5,6-f]isoindole-1,3,6,8-tetrone (PubChem CID 56614906) has the molecular formula C43H26F6N2O6 and a molecular weight of 780.68 g/mol. Its IUPAC name is 7-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2-methylisoindolo[5,6-f]isoindole-1,3,6,8-tetrone.

Molecular Properties

• Compound Name: 7-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2-methylisoindolo[5,6-f]isoindole-1,3,6,8-tetrone
• PubChem CID: 56614906
• Molecular Formula: C43H26F6N2O6
• Molecular Weight: 780.68 g/mol
• Exact Mass: 780.17
• IUPAC Name: 7-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2-methylisoindolo[5,6-f]isoindole-1,3,6,8-tetrone
• SMILES: Cc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(-n5c(=O)c6cc7cc8c(=O)n(C)c(=O)c8cc7cc6c5=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C43H26F6N2O6/c1-23-3-11-29(12-4-23)56-30-13-5-26(6-14-30)41(42(44,45)46,43(47,48)49)27-7-15-31(16-8-27)57-32-17-9-28(10-18-32)51-39(54)35-21-24-19-33-34(38(53)50(2)37(33)52)20-25(24)22-36(35)40(51)55/h3-22H,1-2H3
• InChIKey: FCAVBGSDLBWPFR-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 96.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.68
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2-methylisoindolo[5,6-f]isoindole-1,3,6,8-tetrone?

The IUPAC name of 7-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2-methylisoindolo[5,6-f]isoindole-1,3,6,8-tetrone (CID 56614906) is 7-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2-methylisoindolo[5,6-f]isoindole-1,3,6,8-tetrone.

What is the SMILES notation for 7-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2-methylisoindolo[5,6-f]isoindole-1,3,6,8-tetrone?

The canonical SMILES for 7-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2-methylisoindolo[5,6-f]isoindole-1,3,6,8-tetrone is Cc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(-n5c(=O)c6cc7cc8c(=O)n(C)c(=O)c8cc7cc6c5=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.

What is the InChIKey of 7-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2-methylisoindolo[5,6-f]isoindole-1,3,6,8-tetrone?

The InChIKey is FCAVBGSDLBWPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26F6N2O6/c1-23-3-11-29(12-4-23)56-30-13-5-26(6-14-30)41(42(44,45)46,43(47,48)49)27-7-15-31(16-8-27)57-32-17-9-28(10-18-32)51-39(54)35-21-24-19-33-34(38(53)50(2)37(33)52)20-25(24)22-36(35)40(51)55/h3-22H,1-2H3.

What are the key properties of 7-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2-methylisoindolo[5,6-f]isoindole-1,3,6,8-tetrone?

7-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2-methylisoindolo[5,6-f]isoindole-1,3,6,8-tetrone has a molecular weight of 780.68 g/mol, XLogP of 8.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2-methylisoindolo[5,6-f]isoindole-1,3,6,8-tetrone is sourced from PubChem (CID 56614906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).