[3-cyano-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate

C23H25F4NO3SSi — CID 168987539

IUPAC[3-cyano-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate
SMILESCC(C)[Si](C#Cc1c(F)ccc2cc(C#N)cc(OS(=O)(=O)C(F)(F)F)c12)(C(C)C)C(C)C
InChIInChI=1S/C23H25F4NO3SSi/c1-14(2)33(15(3)4,16(5)6)10-9-19-20(24)8-7-18-11-17(13-28)12-21(22(18)19)31-32(29,30)23(25,26)27/h7-8,11-12,14-16H,1-6H3
InChIKeyISELIIVUTNWOQQ-UHFFFAOYSA-N
MW499.60 g/mol
LogP6.65
Rot. Bonds5

About [3-cyano-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate

[3-cyano-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 168987539) has the molecular formula C23H25F4NO3SSi and a molecular weight of 499.60 g/mol. Its IUPAC name is [3-cyano-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-cyano-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID168987539
Molecular FormulaC23H25F4NO3SSi
Molecular Weight499.60 g/mol
Exact Mass499.13
IUPAC Name[3-cyano-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate
SMILESCC(C)[Si](C#Cc1c(F)ccc2cc(C#N)cc(OS(=O)(=O)C(F)(F)F)c12)(C(C)C)C(C)C
InChIInChI=1S/C23H25F4NO3SSi/c1-14(2)33(15(3)4,16(5)6)10-9-19-20(24)8-7-18-11-17(13-28)12-21(22(18)19)31-32(29,30)23(25,26)27/h7-8,11-12,14-16H,1-6H3
InChIKeyISELIIVUTNWOQQ-UHFFFAOYSA-N
XLogP6.65
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [3-cyano-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate
CID 170902466
[4-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate
CID 174156546
[3-(difluoromethyl)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid
CID 178065635
[2-fluoro-3-(phenylmethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate
CID 164535080
2-[3,7-dibromo-1,5-dimethyl-6-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]ethynyl-tri(propan-2-yl)silane;(3,7-dibromo-1,5,6-trimethylnaphthalen-2-yl) trifluoromethanesulfonate
CID 161182608
(7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate
CID 58151902
2-chloro-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]-3H-quinazolin-4-one
CID 172607439
[1-[tert-butyl(dimethyl)silyl]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate
CID 175822453
(4-cyano-2-pyridin-4-ylphenyl) trifluoromethanesulfonate
CID 86657540
[2-cyano-4-(5-methyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate
CID 89022752
(3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate
CID 129139463
tert-butyl (1R,5S)-3-[2,6,8-trifluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171478952

Frequently Asked Questions

What is the IUPAC name of [3-cyano-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [3-cyano-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate (CID 168987539) is [3-cyano-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-cyano-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-cyano-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate is CC(C)[Si](C#Cc1c(F)ccc2cc(C#N)cc(OS(=O)(=O)C(F)(F)F)c12)(C(C)C)C(C)C.
What is the InChIKey of [3-cyano-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is ISELIIVUTNWOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4NO3SSi/c1-14(2)33(15(3)4,16(5)6)10-9-19-20(24)8-7-18-11-17(13-28)12-21(22(18)19)31-32(29,30)23(25,26)27/h7-8,11-12,14-16H,1-6H3.
What are the key properties of [3-cyano-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate?
[3-cyano-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 499.60 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 168987539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).