trimethyl-[2-[[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane

C27H27F3N2OSSi — CID 86699210

IUPACtrimethyl-[2-[[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane
SMILESC[Si](C)(C)CCOCn1nc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2c1-c1ccsc1C2
InChIInChI=1S/C27H27F3N2OSSi/c1-35(2,3)15-13-33-17-32-26-22-12-14-34-24(22)16-23(26)25(31-32)20-6-4-18(5-7-20)19-8-10-21(11-9-19)27(28,29)30/h4-12,14H,13,15-17H2,1-3H3
InChIKeyBXZMONFMXPRGEG-UHFFFAOYSA-N
MW512.67 g/mol
LogP8.18
Rot. Bonds7

About trimethyl-[2-[[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane

trimethyl-[2-[[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane (PubChem CID 86699210) has the molecular formula C27H27F3N2OSSi and a molecular weight of 512.67 g/mol. Its IUPAC name is trimethyl-[2-[[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane.

Molecular Properties

Compound Nametrimethyl-[2-[[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane
PubChem CID86699210
Molecular FormulaC27H27F3N2OSSi
Molecular Weight512.67 g/mol
Exact Mass512.16
IUPAC Nametrimethyl-[2-[[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane
SMILESC[Si](C)(C)CCOCn1nc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2c1-c1ccsc1C2
InChIInChI=1S/C27H27F3N2OSSi/c1-35(2,3)15-13-33-17-32-26-22-12-14-34-24(22)16-23(26)25(31-32)20-6-4-18(5-7-20)19-8-10-21(11-9-19)27(28,29)30/h4-12,14H,13,15-17H2,1-3H3
InChIKeyBXZMONFMXPRGEG-UHFFFAOYSA-N
XLogP8.18
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane?
The IUPAC name of trimethyl-[2-[[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane (CID 86699210) is trimethyl-[2-[[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane.
What is the SMILES notation for trimethyl-[2-[[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane?
The canonical SMILES for trimethyl-[2-[[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane is C[Si](C)(C)CCOCn1nc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2c1-c1ccsc1C2.
What is the InChIKey of trimethyl-[2-[[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane?
The InChIKey is BXZMONFMXPRGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2OSSi/c1-35(2,3)15-13-33-17-32-26-22-12-14-34-24(22)16-23(26)25(31-32)20-6-4-18(5-7-20)19-8-10-21(11-9-19)27(28,29)30/h4-12,14H,13,15-17H2,1-3H3.
What are the key properties of trimethyl-[2-[[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane?
trimethyl-[2-[[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane has a molecular weight of 512.67 g/mol, XLogP of 8.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane is sourced from PubChem (CID 86699210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).