2,7-bis[2-[4-(trifluoromethyl)phenyl]ethyl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone

C32H20F6N2O4 — CID 102108593

IUPAC2,7-bis[2-[4-(trifluoromethyl)phenyl]ethyl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone
SMILESO=c1c2ccc3c(ccc4c(=O)n(CCc5ccc(C(F)(F)F)cc5)c(=O)c43)c2c(=O)n1CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H20F6N2O4/c33-31(34,35)19-5-1-17(2-6-19)13-15-39-27(41)23-11-9-22-21(25(23)29(39)43)10-12-24-26(22)30(44)40(28(24)42)16-14-18-3-7-20(8-4-18)32(36,37)38/h1-12H,13-16H2
InChIKeyAULDWCBDPMCBTL-UHFFFAOYSA-N
MW610.51 g/mol
LogP5.59
Rot. Bonds6

About 2,7-bis[2-[4-(trifluoromethyl)phenyl]ethyl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone

2,7-bis[2-[4-(trifluoromethyl)phenyl]ethyl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone (PubChem CID 102108593) has the molecular formula C32H20F6N2O4 and a molecular weight of 610.51 g/mol. Its IUPAC name is 2,7-bis[2-[4-(trifluoromethyl)phenyl]ethyl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone.

Molecular Properties

Compound Name2,7-bis[2-[4-(trifluoromethyl)phenyl]ethyl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone
PubChem CID102108593
Molecular FormulaC32H20F6N2O4
Molecular Weight610.51 g/mol
Exact Mass610.13
IUPAC Name2,7-bis[2-[4-(trifluoromethyl)phenyl]ethyl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone
SMILESO=c1c2ccc3c(ccc4c(=O)n(CCc5ccc(C(F)(F)F)cc5)c(=O)c43)c2c(=O)n1CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H20F6N2O4/c33-31(34,35)19-5-1-17(2-6-19)13-15-39-27(41)23-11-9-22-21(25(23)29(39)43)10-12-24-26(22)30(44)40(28(24)42)16-14-18-3-7-20(8-4-18)32(36,37)38/h1-12H,13-16H2
InChIKeyAULDWCBDPMCBTL-UHFFFAOYSA-N
XLogP5.59
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.51
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,7-bis[2-[4-(trifluoromethyl)phenyl]ethyl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[2-[4-(trifluoromethyl)phenyl]ethyl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone?
The IUPAC name of 2,7-bis[2-[4-(trifluoromethyl)phenyl]ethyl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone (CID 102108593) is 2,7-bis[2-[4-(trifluoromethyl)phenyl]ethyl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone.
What is the SMILES notation for 2,7-bis[2-[4-(trifluoromethyl)phenyl]ethyl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone?
The canonical SMILES for 2,7-bis[2-[4-(trifluoromethyl)phenyl]ethyl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone is O=c1c2ccc3c(ccc4c(=O)n(CCc5ccc(C(F)(F)F)cc5)c(=O)c43)c2c(=O)n1CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,7-bis[2-[4-(trifluoromethyl)phenyl]ethyl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone?
The InChIKey is AULDWCBDPMCBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20F6N2O4/c33-31(34,35)19-5-1-17(2-6-19)13-15-39-27(41)23-11-9-22-21(25(23)29(39)43)10-12-24-26(22)30(44)40(28(24)42)16-14-18-3-7-20(8-4-18)32(36,37)38/h1-12H,13-16H2.
What are the key properties of 2,7-bis[2-[4-(trifluoromethyl)phenyl]ethyl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone?
2,7-bis[2-[4-(trifluoromethyl)phenyl]ethyl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone has a molecular weight of 610.51 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[2-[4-(trifluoromethyl)phenyl]ethyl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone is sourced from PubChem (CID 102108593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).