[1,3-dioxo-6-[2-tri(propan-2-yl)silylethynyl]benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C24H26F3NO5SSi — CID 58435915

IUPAC[1,3-dioxo-6-[2-tri(propan-2-yl)silylethynyl]benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCC(C)[Si](C#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O)(C(C)C)C(C)C
InChIInChI=1S/C24H26F3NO5SSi/c1-14(2)35(15(3)4,16(5)6)13-12-17-10-11-20-21-18(17)8-7-9-19(21)22(29)28(23(20)30)33-34(31,32)24(25,26)27/h7-11,14-16H,1-6H3
InChIKeyOZLJODSXSCFKPP-UHFFFAOYSA-N
MW525.62 g/mol
LogP5.79
Rot. Bonds5

About [1,3-dioxo-6-[2-tri(propan-2-yl)silylethynyl]benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[1,3-dioxo-6-[2-tri(propan-2-yl)silylethynyl]benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 58435915) has the molecular formula C24H26F3NO5SSi and a molecular weight of 525.62 g/mol. Its IUPAC name is [1,3-dioxo-6-[2-tri(propan-2-yl)silylethynyl]benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1,3-dioxo-6-[2-tri(propan-2-yl)silylethynyl]benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID58435915
Molecular FormulaC24H26F3NO5SSi
Molecular Weight525.62 g/mol
Exact Mass525.13
IUPAC Name[1,3-dioxo-6-[2-tri(propan-2-yl)silylethynyl]benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCC(C)[Si](C#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O)(C(C)C)C(C)C
InChIInChI=1S/C24H26F3NO5SSi/c1-14(2)35(15(3)4,16(5)6)13-12-17-10-11-20-21-18(17)8-7-9-19(21)22(29)28(23(20)30)33-34(31,32)24(25,26)27/h7-11,14-16H,1-6H3
InChIKeyOZLJODSXSCFKPP-UHFFFAOYSA-N
XLogP5.79
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,3-dioxo-6-[2-tri(propan-2-yl)silylethynyl]benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1,3-dioxo-6-[2-tri(propan-2-yl)silylethynyl]benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 58435915) is [1,3-dioxo-6-[2-tri(propan-2-yl)silylethynyl]benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1,3-dioxo-6-[2-tri(propan-2-yl)silylethynyl]benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1,3-dioxo-6-[2-tri(propan-2-yl)silylethynyl]benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is CC(C)[Si](C#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O)(C(C)C)C(C)C.
What is the InChIKey of [1,3-dioxo-6-[2-tri(propan-2-yl)silylethynyl]benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is OZLJODSXSCFKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO5SSi/c1-14(2)35(15(3)4,16(5)6)13-12-17-10-11-20-21-18(17)8-7-9-19(21)22(29)28(23(20)30)33-34(31,32)24(25,26)27/h7-11,14-16H,1-6H3.
What are the key properties of [1,3-dioxo-6-[2-tri(propan-2-yl)silylethynyl]benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[1,3-dioxo-6-[2-tri(propan-2-yl)silylethynyl]benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 525.62 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dioxo-6-[2-tri(propan-2-yl)silylethynyl]benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58435915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).