tert-butyl-[4-fluoro-4-[2-(9-phenylmethoxy-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxy-dimethylsilane

C31H41FN2O2Si — CID 131746665

IUPACtert-butyl-[4-fluoro-4-[2-(9-phenylmethoxy-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxy-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1CCC(F)(CCC2c3cccc(OCc4ccccc4)c3-c3cncn32)CC1
InChIInChI=1S/C31H41FN2O2Si/c1-30(2,3)37(4,5)36-24-14-17-31(32,18-15-24)19-16-26-25-12-9-13-28(29(25)27-20-33-22-34(26)27)35-21-23-10-7-6-8-11-23/h6-13,20,22,24,26H,14-19,21H2,1-5H3
InChIKeyZKYVQBHWIKIMLH-UHFFFAOYSA-N
MW520.77 g/mol
LogP8.48
Rot. Bonds8

About tert-butyl-[4-fluoro-4-[2-(9-phenylmethoxy-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxy-dimethylsilane

tert-butyl-[4-fluoro-4-[2-(9-phenylmethoxy-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxy-dimethylsilane (PubChem CID 131746665) has the molecular formula C31H41FN2O2Si and a molecular weight of 520.77 g/mol. Its IUPAC name is tert-butyl-[4-fluoro-4-[2-(9-phenylmethoxy-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[4-fluoro-4-[2-(9-phenylmethoxy-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxy-dimethylsilane
PubChem CID131746665
Molecular FormulaC31H41FN2O2Si
Molecular Weight520.77 g/mol
Exact Mass520.29
IUPAC Nametert-butyl-[4-fluoro-4-[2-(9-phenylmethoxy-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxy-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1CCC(F)(CCC2c3cccc(OCc4ccccc4)c3-c3cncn32)CC1
InChIInChI=1S/C31H41FN2O2Si/c1-30(2,3)37(4,5)36-24-14-17-31(32,18-15-24)19-16-26-25-12-9-13-28(29(25)27-20-33-22-34(26)27)35-21-23-10-7-6-8-11-23/h6-13,20,22,24,26H,14-19,21H2,1-5H3
InChIKeyZKYVQBHWIKIMLH-UHFFFAOYSA-N
XLogP8.48
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.77
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-fluoro-4-[2-(9-phenylmethoxy-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[4-fluoro-4-[2-(9-phenylmethoxy-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxy-dimethylsilane (CID 131746665) is tert-butyl-[4-fluoro-4-[2-(9-phenylmethoxy-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[4-fluoro-4-[2-(9-phenylmethoxy-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[4-fluoro-4-[2-(9-phenylmethoxy-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxy-dimethylsilane is CC(C)(C)[Si](C)(C)OC1CCC(F)(CCC2c3cccc(OCc4ccccc4)c3-c3cncn32)CC1.
What is the InChIKey of tert-butyl-[4-fluoro-4-[2-(9-phenylmethoxy-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxy-dimethylsilane?
The InChIKey is ZKYVQBHWIKIMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN2O2Si/c1-30(2,3)37(4,5)36-24-14-17-31(32,18-15-24)19-16-26-25-12-9-13-28(29(25)27-20-33-22-34(26)27)35-21-23-10-7-6-8-11-23/h6-13,20,22,24,26H,14-19,21H2,1-5H3.
What are the key properties of tert-butyl-[4-fluoro-4-[2-(9-phenylmethoxy-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxy-dimethylsilane?
tert-butyl-[4-fluoro-4-[2-(9-phenylmethoxy-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxy-dimethylsilane has a molecular weight of 520.77 g/mol, XLogP of 8.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-fluoro-4-[2-(9-phenylmethoxy-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxy-dimethylsilane is sourced from PubChem (CID 131746665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).