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'}

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Related Compounds

3,6-dibromo-9-(9,9-diethylfluoren-2-yl)carbazole
CID 68542986
7-bromo-9,9-diethyl-N,N-diphenylfluoren-2-amine
CID 18694816
2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-7-[7-bromo-9,9-bis(3-methylbutyl)fluoren-2-yl]-9,9-diethylfluorene
CID 59801302
6-bromo-4,4-diethylisoquinoline-1,3-dione
CID 155365732
7,18-bis(9,9-didodecylfluoren-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 102454874
5-bromo-3-ethyl-3-hydroxy-2-phenylisoindol-1-one
CID 162363998
2-(3-amino-4-ethylphenyl)isoindole-1,3-dione
CID 60921292
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-bromo-9,9-dihexylfluorene
CID 18674600
2-(9H-fluoren-2-yl)isoindole-1,3-dione
CID 1331291
2-bromo-7-(7-bromo-9,9-dipropylfluoren-2-yl)-9,9-dipropylfluorene
CID 90202241
24-bromo-9,9,18,18,27,27-hexaethyl-6-N,6-N,15-N,15-N-tetraphenylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15-diamine
CID 23650746

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).