4-[[(4-bromo-1-tritylimidazol-2-yl)-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethoxy-2-fluorophenyl]methyl]amino]benzonitrile

C44H44BrFN4O2Si — CID 68816820

IUPAC4-[[(4-bromo-1-tritylimidazol-2-yl)-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethoxy-2-fluorophenyl]methyl]amino]benzonitrile
SMILESCCOc1cc(O[Si](C)(C)C(C)(C)C)c(F)c(C(Nc2ccc(C#N)cc2)c2nc(Br)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C44H44BrFN4O2Si/c1-7-51-36-27-37(40(46)38(28-36)52-53(5,6)43(2,3)4)41(48-35-25-23-31(29-47)24-26-35)42-49-39(45)30-50(42)44(32-17-11-8-12-18-32,33-19-13-9-14-20-33)34-21-15-10-16-22-34/h8-28,30,41,48H,7H2,1-6H3
InChIKeyJGUWMQLPNOYCEB-UHFFFAOYSA-N
MW787.85 g/mol
LogP11.48
Rot. Bonds12

About 4-[[(4-bromo-1-tritylimidazol-2-yl)-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethoxy-2-fluorophenyl]methyl]amino]benzonitrile

4-[[(4-bromo-1-tritylimidazol-2-yl)-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethoxy-2-fluorophenyl]methyl]amino]benzonitrile (PubChem CID 68816820) has the molecular formula C44H44BrFN4O2Si and a molecular weight of 787.85 g/mol. Its IUPAC name is 4-[[(4-bromo-1-tritylimidazol-2-yl)-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethoxy-2-fluorophenyl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[(4-bromo-1-tritylimidazol-2-yl)-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethoxy-2-fluorophenyl]methyl]amino]benzonitrile
PubChem CID68816820
Molecular FormulaC44H44BrFN4O2Si
Molecular Weight787.85 g/mol
Exact Mass786.24
IUPAC Name4-[[(4-bromo-1-tritylimidazol-2-yl)-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethoxy-2-fluorophenyl]methyl]amino]benzonitrile
SMILESCCOc1cc(O[Si](C)(C)C(C)(C)C)c(F)c(C(Nc2ccc(C#N)cc2)c2nc(Br)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C44H44BrFN4O2Si/c1-7-51-36-27-37(40(46)38(28-36)52-53(5,6)43(2,3)4)41(48-35-25-23-31(29-47)24-26-35)42-49-39(45)30-50(42)44(32-17-11-8-12-18-32,33-19-13-9-14-20-33)34-21-15-10-16-22-34/h8-28,30,41,48H,7H2,1-6H3
InChIKeyJGUWMQLPNOYCEB-UHFFFAOYSA-N
XLogP11.48
TPSA72.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.85
LogP ≤ 511.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromo-1-tritylimidazol-2-yl)-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethoxy-2-fluorophenyl]methyl]amino]benzonitrile?
The IUPAC name of 4-[[(4-bromo-1-tritylimidazol-2-yl)-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethoxy-2-fluorophenyl]methyl]amino]benzonitrile (CID 68816820) is 4-[[(4-bromo-1-tritylimidazol-2-yl)-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethoxy-2-fluorophenyl]methyl]amino]benzonitrile.
What is the SMILES notation for 4-[[(4-bromo-1-tritylimidazol-2-yl)-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethoxy-2-fluorophenyl]methyl]amino]benzonitrile?
The canonical SMILES for 4-[[(4-bromo-1-tritylimidazol-2-yl)-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethoxy-2-fluorophenyl]methyl]amino]benzonitrile is CCOc1cc(O[Si](C)(C)C(C)(C)C)c(F)c(C(Nc2ccc(C#N)cc2)c2nc(Br)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 4-[[(4-bromo-1-tritylimidazol-2-yl)-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethoxy-2-fluorophenyl]methyl]amino]benzonitrile?
The InChIKey is JGUWMQLPNOYCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44BrFN4O2Si/c1-7-51-36-27-37(40(46)38(28-36)52-53(5,6)43(2,3)4)41(48-35-25-23-31(29-47)24-26-35)42-49-39(45)30-50(42)44(32-17-11-8-12-18-32,33-19-13-9-14-20-33)34-21-15-10-16-22-34/h8-28,30,41,48H,7H2,1-6H3.
What are the key properties of 4-[[(4-bromo-1-tritylimidazol-2-yl)-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethoxy-2-fluorophenyl]methyl]amino]benzonitrile?
4-[[(4-bromo-1-tritylimidazol-2-yl)-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethoxy-2-fluorophenyl]methyl]amino]benzonitrile has a molecular weight of 787.85 g/mol, XLogP of 11.48, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromo-1-tritylimidazol-2-yl)-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethoxy-2-fluorophenyl]methyl]amino]benzonitrile is sourced from PubChem (CID 68816820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).