2-[3,5-bis[4-[tert-butyl(dimethyl)silyl]benzoyl]phenyl]-5-fluoroisoindole-1,3-dione

C40H44FNO4Si2 — CID 66781263

IUPAC2-[3,5-bis[4-[tert-butyl(dimethyl)silyl]benzoyl]phenyl]-5-fluoroisoindole-1,3-dione
SMILESCC(C)(C)[Si](C)(C)c1ccc(C(=O)c2cc(C(=O)c3ccc([Si](C)(C)C(C)(C)C)cc3)cc(N3C(=O)c4ccc(F)cc4C3=O)c2)cc1
InChIInChI=1S/C40H44FNO4Si2/c1-39(2,3)47(7,8)31-16-11-25(12-17-31)35(43)27-21-28(36(44)26-13-18-32(19-14-26)48(9,10)40(4,5)6)23-30(22-27)42-37(45)33-20-15-29(41)24-34(33)38(42)46/h11-24H,1-10H3
InChIKeyCUWBKMYYTRLDIL-UHFFFAOYSA-N
MW677.97 g/mol
LogP8.52
Rot. Bonds7

About 2-[3,5-bis[4-[tert-butyl(dimethyl)silyl]benzoyl]phenyl]-5-fluoroisoindole-1,3-dione

2-[3,5-bis[4-[tert-butyl(dimethyl)silyl]benzoyl]phenyl]-5-fluoroisoindole-1,3-dione (PubChem CID 66781263) has the molecular formula C40H44FNO4Si2 and a molecular weight of 677.97 g/mol. Its IUPAC name is 2-[3,5-bis[4-[tert-butyl(dimethyl)silyl]benzoyl]phenyl]-5-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3,5-bis[4-[tert-butyl(dimethyl)silyl]benzoyl]phenyl]-5-fluoroisoindole-1,3-dione
PubChem CID66781263
Molecular FormulaC40H44FNO4Si2
Molecular Weight677.97 g/mol
Exact Mass677.28
IUPAC Name2-[3,5-bis[4-[tert-butyl(dimethyl)silyl]benzoyl]phenyl]-5-fluoroisoindole-1,3-dione
SMILESCC(C)(C)[Si](C)(C)c1ccc(C(=O)c2cc(C(=O)c3ccc([Si](C)(C)C(C)(C)C)cc3)cc(N3C(=O)c4ccc(F)cc4C3=O)c2)cc1
InChIInChI=1S/C40H44FNO4Si2/c1-39(2,3)47(7,8)31-16-11-25(12-17-31)35(43)27-21-28(36(44)26-13-18-32(19-14-26)48(9,10)40(4,5)6)23-30(22-27)42-37(45)33-20-15-29(41)24-34(33)38(42)46/h11-24H,1-10H3
InChIKeyCUWBKMYYTRLDIL-UHFFFAOYSA-N
XLogP8.52
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.97
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[4-[tert-butyl(dimethyl)silyl]benzoyl]phenyl]-5-fluoroisoindole-1,3-dione?
The IUPAC name of 2-[3,5-bis[4-[tert-butyl(dimethyl)silyl]benzoyl]phenyl]-5-fluoroisoindole-1,3-dione (CID 66781263) is 2-[3,5-bis[4-[tert-butyl(dimethyl)silyl]benzoyl]phenyl]-5-fluoroisoindole-1,3-dione.
What is the SMILES notation for 2-[3,5-bis[4-[tert-butyl(dimethyl)silyl]benzoyl]phenyl]-5-fluoroisoindole-1,3-dione?
The canonical SMILES for 2-[3,5-bis[4-[tert-butyl(dimethyl)silyl]benzoyl]phenyl]-5-fluoroisoindole-1,3-dione is CC(C)(C)[Si](C)(C)c1ccc(C(=O)c2cc(C(=O)c3ccc([Si](C)(C)C(C)(C)C)cc3)cc(N3C(=O)c4ccc(F)cc4C3=O)c2)cc1.
What is the InChIKey of 2-[3,5-bis[4-[tert-butyl(dimethyl)silyl]benzoyl]phenyl]-5-fluoroisoindole-1,3-dione?
The InChIKey is CUWBKMYYTRLDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44FNO4Si2/c1-39(2,3)47(7,8)31-16-11-25(12-17-31)35(43)27-21-28(36(44)26-13-18-32(19-14-26)48(9,10)40(4,5)6)23-30(22-27)42-37(45)33-20-15-29(41)24-34(33)38(42)46/h11-24H,1-10H3.
What are the key properties of 2-[3,5-bis[4-[tert-butyl(dimethyl)silyl]benzoyl]phenyl]-5-fluoroisoindole-1,3-dione?
2-[3,5-bis[4-[tert-butyl(dimethyl)silyl]benzoyl]phenyl]-5-fluoroisoindole-1,3-dione has a molecular weight of 677.97 g/mol, XLogP of 8.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[4-[tert-butyl(dimethyl)silyl]benzoyl]phenyl]-5-fluoroisoindole-1,3-dione is sourced from PubChem (CID 66781263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).