trimethyl-[2-[[4-(3-methylsulfonylphenyl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl]silane

C22H25F3N4O3SSi — CID 67360930

IUPACtrimethyl-[2-[[4-(3-methylsulfonylphenyl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl]silane
SMILESC[Si](C)(C)CCOCn1c(-c2cccc(S(C)(=O)=O)c2)cc2c1ncc1cnc(C(F)(F)F)n12
InChIInChI=1S/C22H25F3N4O3SSi/c1-33(30,31)17-7-5-6-15(10-17)18-11-19-20(28(18)14-32-8-9-34(2,3)4)26-12-16-13-27-21(29(16)19)22(23,24)25/h5-7,10-13H,8-9,14H2,1-4H3
InChIKeyJJCWACAHTWTSMR-UHFFFAOYSA-N
MW510.61 g/mol
LogP5.09
Rot. Bonds7

About trimethyl-[2-[[4-(3-methylsulfonylphenyl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl]silane

trimethyl-[2-[[4-(3-methylsulfonylphenyl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl]silane (PubChem CID 67360930) has the molecular formula C22H25F3N4O3SSi and a molecular weight of 510.61 g/mol. Its IUPAC name is trimethyl-[2-[[4-(3-methylsulfonylphenyl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl]silane.

Molecular Properties

Compound Nametrimethyl-[2-[[4-(3-methylsulfonylphenyl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl]silane
PubChem CID67360930
Molecular FormulaC22H25F3N4O3SSi
Molecular Weight510.61 g/mol
Exact Mass510.14
IUPAC Nametrimethyl-[2-[[4-(3-methylsulfonylphenyl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl]silane
SMILESC[Si](C)(C)CCOCn1c(-c2cccc(S(C)(=O)=O)c2)cc2c1ncc1cnc(C(F)(F)F)n12
InChIInChI=1S/C22H25F3N4O3SSi/c1-33(30,31)17-7-5-6-15(10-17)18-11-19-20(28(18)14-32-8-9-34(2,3)4)26-12-16-13-27-21(29(16)19)22(23,24)25/h5-7,10-13H,8-9,14H2,1-4H3
InChIKeyJJCWACAHTWTSMR-UHFFFAOYSA-N
XLogP5.09
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 trimethyl-[2-[[4-(3-methylsulfonylphenyl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl]silane?
The IUPAC name of trimethyl-[2-[[4-(3-methylsulfonylphenyl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl]silane (CID 67360930) is trimethyl-[2-[[4-(3-methylsulfonylphenyl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl]silane.
What is the SMILES notation for trimethyl-[2-[[4-(3-methylsulfonylphenyl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl]silane?
The canonical SMILES for trimethyl-[2-[[4-(3-methylsulfonylphenyl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl]silane is C[Si](C)(C)CCOCn1c(-c2cccc(S(C)(=O)=O)c2)cc2c1ncc1cnc(C(F)(F)F)n12.
What is the InChIKey of trimethyl-[2-[[4-(3-methylsulfonylphenyl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl]silane?
The InChIKey is JJCWACAHTWTSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3SSi/c1-33(30,31)17-7-5-6-15(10-17)18-11-19-20(28(18)14-32-8-9-34(2,3)4)26-12-16-13-27-21(29(16)19)22(23,24)25/h5-7,10-13H,8-9,14H2,1-4H3.
What are the key properties of trimethyl-[2-[[4-(3-methylsulfonylphenyl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl]silane?
trimethyl-[2-[[4-(3-methylsulfonylphenyl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl]silane has a molecular weight of 510.61 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[4-(3-methylsulfonylphenyl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl]silane is sourced from PubChem (CID 67360930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).