tert-butyl-[2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethoxy]-dimethylsilane

C30H42ClF2N5O2Si2 — CID 171630103

IUPACtert-butyl-[2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethoxy]-dimethylsilane
SMILESCc1nn(COCC[Si](C)(C)C)c2c1NC(c1c(F)cccc1F)=Nc1c-2cc(Cl)nc1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H42ClF2N5O2Si2/c1-19-26-28(38(37-19)18-39-15-16-41(5,6)7)20-17-24(31)34-23(13-14-40-42(8,9)30(2,3)4)27(20)36-29(35-26)25-21(32)11-10-12-22(25)33/h10-12,17H,13-16,18H2,1-9H3,(H,35,36)
InChIKeyYGWYKBZPACYFKH-UHFFFAOYSA-N
MW634.32 g/mol
LogP8.57
Rot. Bonds10

About tert-butyl-[2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethoxy]-dimethylsilane

tert-butyl-[2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethoxy]-dimethylsilane (PubChem CID 171630103) has the molecular formula C30H42ClF2N5O2Si2 and a molecular weight of 634.32 g/mol. Its IUPAC name is tert-butyl-[2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethoxy]-dimethylsilane
PubChem CID171630103
Molecular FormulaC30H42ClF2N5O2Si2
Molecular Weight634.32 g/mol
Exact Mass633.25
IUPAC Nametert-butyl-[2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethoxy]-dimethylsilane
SMILESCc1nn(COCC[Si](C)(C)C)c2c1NC(c1c(F)cccc1F)=Nc1c-2cc(Cl)nc1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H42ClF2N5O2Si2/c1-19-26-28(38(37-19)18-39-15-16-41(5,6)7)20-17-24(31)34-23(13-14-40-42(8,9)30(2,3)4)27(20)36-29(35-26)25-21(32)11-10-12-22(25)33/h10-12,17H,13-16,18H2,1-9H3,(H,35,36)
InChIKeyYGWYKBZPACYFKH-UHFFFAOYSA-N
XLogP8.57
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.32
LogP ≤ 58.57
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-[2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethoxy]-dimethylsilane (CID 171630103) is tert-butyl-[2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethoxy]-dimethylsilane is Cc1nn(COCC[Si](C)(C)C)c2c1NC(c1c(F)cccc1F)=Nc1c-2cc(Cl)nc1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethoxy]-dimethylsilane?
The InChIKey is YGWYKBZPACYFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClF2N5O2Si2/c1-19-26-28(38(37-19)18-39-15-16-41(5,6)7)20-17-24(31)34-23(13-14-40-42(8,9)30(2,3)4)27(20)36-29(35-26)25-21(32)11-10-12-22(25)33/h10-12,17H,13-16,18H2,1-9H3,(H,35,36).
What are the key properties of tert-butyl-[2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethoxy]-dimethylsilane?
tert-butyl-[2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethoxy]-dimethylsilane has a molecular weight of 634.32 g/mol, XLogP of 8.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethoxy]-dimethylsilane is sourced from PubChem (CID 171630103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).