tert-butyl-[[13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methoxy]-dimethylsilane

C28H38ClF2N5O2Si2 — CID 171630223

IUPACtert-butyl-[[13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1cnc(Cl)cc1-2
InChIInChI=1S/C28H38ClF2N5O2Si2/c1-28(2,3)40(7,8)38-16-22-25-26(36(35-22)17-37-12-13-39(4,5)6)18-14-23(29)32-15-21(18)33-27(34-25)24-19(30)10-9-11-20(24)31/h9-11,14-15H,12-13,16-17H2,1-8H3,(H,33,34)
InChIKeySFWGNYIRZGNJAK-UHFFFAOYSA-N
MW606.27 g/mol
LogP8.21
Rot. Bonds9

About tert-butyl-[[13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methoxy]-dimethylsilane

tert-butyl-[[13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methoxy]-dimethylsilane (PubChem CID 171630223) has the molecular formula C28H38ClF2N5O2Si2 and a molecular weight of 606.27 g/mol. Its IUPAC name is tert-butyl-[[13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methoxy]-dimethylsilane
PubChem CID171630223
Molecular FormulaC28H38ClF2N5O2Si2
Molecular Weight606.27 g/mol
Exact Mass605.22
IUPAC Nametert-butyl-[[13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1cnc(Cl)cc1-2
InChIInChI=1S/C28H38ClF2N5O2Si2/c1-28(2,3)40(7,8)38-16-22-25-26(36(35-22)17-37-12-13-39(4,5)6)18-14-23(29)32-15-21(18)33-27(34-25)24-19(30)10-9-11-20(24)31/h9-11,14-15H,12-13,16-17H2,1-8H3,(H,33,34)
InChIKeySFWGNYIRZGNJAK-UHFFFAOYSA-N
XLogP8.21
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.27
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methoxy]-dimethylsilane (CID 171630223) is tert-butyl-[[13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OCc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1cnc(Cl)cc1-2.
What is the InChIKey of tert-butyl-[[13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methoxy]-dimethylsilane?
The InChIKey is SFWGNYIRZGNJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClF2N5O2Si2/c1-28(2,3)40(7,8)38-16-22-25-26(36(35-22)17-37-12-13-39(4,5)6)18-14-23(29)32-15-21(18)33-27(34-25)24-19(30)10-9-11-20(24)31/h9-11,14-15H,12-13,16-17H2,1-8H3,(H,33,34).
What are the key properties of tert-butyl-[[13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methoxy]-dimethylsilane?
tert-butyl-[[13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methoxy]-dimethylsilane has a molecular weight of 606.27 g/mol, XLogP of 8.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 171630223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).