2-(7-bromo-9,9-diethylfluoren-2-yl)isoindole-1,3-dione

C25H20BrNO2 — CID 70929133

IUPAC2-(7-bromo-9,9-diethylfluoren-2-yl)isoindole-1,3-dione
SMILESCCC1(CC)c2cc(Br)ccc2-c2ccc(N3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C25H20BrNO2/c1-3-25(4-2)21-13-15(26)9-11-17(21)18-12-10-16(14-22(18)25)27-23(28)19-7-5-6-8-20(19)24(27)29/h5-14H,3-4H2,1-2H3
InChIKeyUBGIIHQROIBLAH-UHFFFAOYSA-N
MW446.34 g/mol
LogP6.34
Rot. Bonds3

About 2-(7-bromo-9,9-diethylfluoren-2-yl)isoindole-1,3-dione

2-(7-bromo-9,9-diethylfluoren-2-yl)isoindole-1,3-dione (PubChem CID 70929133) has the molecular formula C25H20BrNO2 and a molecular weight of 446.34 g/mol. Its IUPAC name is 2-(7-bromo-9,9-diethylfluoren-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(7-bromo-9,9-diethylfluoren-2-yl)isoindole-1,3-dione
PubChem CID70929133
Molecular FormulaC25H20BrNO2
Molecular Weight446.34 g/mol
Exact Mass445.07
IUPAC Name2-(7-bromo-9,9-diethylfluoren-2-yl)isoindole-1,3-dione
SMILESCCC1(CC)c2cc(Br)ccc2-c2ccc(N3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C25H20BrNO2/c1-3-25(4-2)21-13-15(26)9-11-17(21)18-12-10-16(14-22(18)25)27-23(28)19-7-5-6-8-20(19)24(27)29/h5-14H,3-4H2,1-2H3
InChIKeyUBGIIHQROIBLAH-UHFFFAOYSA-N
XLogP6.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.34
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(7-bromo-9,9-diethylfluoren-2-yl)isoindole-1,3-dione 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-bromo-9,9-diethylfluoren-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-(7-bromo-9,9-diethylfluoren-2-yl)isoindole-1,3-dione (CID 70929133) is 2-(7-bromo-9,9-diethylfluoren-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(7-bromo-9,9-diethylfluoren-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(7-bromo-9,9-diethylfluoren-2-yl)isoindole-1,3-dione is CCC1(CC)c2cc(Br)ccc2-c2ccc(N3C(=O)c4ccccc4C3=O)cc21.
What is the InChIKey of 2-(7-bromo-9,9-diethylfluoren-2-yl)isoindole-1,3-dione?
The InChIKey is UBGIIHQROIBLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrNO2/c1-3-25(4-2)21-13-15(26)9-11-17(21)18-12-10-16(14-22(18)25)27-23(28)19-7-5-6-8-20(19)24(27)29/h5-14H,3-4H2,1-2H3.
What are the key properties of 2-(7-bromo-9,9-diethylfluoren-2-yl)isoindole-1,3-dione?
2-(7-bromo-9,9-diethylfluoren-2-yl)isoindole-1,3-dione has a molecular weight of 446.34 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-9,9-diethylfluoren-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 70929133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).