2-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

C29H42BFO4Si — CID 155906151

IUPAC2-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
SMILESCOCOc1cc(B2OC(C)(C)C(C)(C)O2)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
InChIInChI=1S/C29H42BFO4Si/c1-19(2)36(20(3)4,21(5)6)15-14-24-26(31)13-12-22-16-23(33-18-32-11)17-25(27(22)24)30-34-28(7,8)29(9,10)35-30/h12-13,16-17,19-21H,18H2,1-11H3
InChIKeyBJAHHTUQMZCNPO-UHFFFAOYSA-N
MW512.55 g/mol
LogP6.83
Rot. Bonds7

About 2-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

2-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 155906151) has the molecular formula C29H42BFO4Si and a molecular weight of 512.55 g/mol. Its IUPAC name is 2-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
PubChem CID155906151
Molecular FormulaC29H42BFO4Si
Molecular Weight512.55 g/mol
Exact Mass512.29
IUPAC Name2-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
SMILESCOCOc1cc(B2OC(C)(C)C(C)(C)O2)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
InChIInChI=1S/C29H42BFO4Si/c1-19(2)36(20(3)4,21(5)6)15-14-24-26(31)13-12-22-16-23(33-18-32-11)17-25(27(22)24)30-34-28(7,8)29(9,10)35-30/h12-13,16-17,19-21H,18H2,1-11H3
InChIKeyBJAHHTUQMZCNPO-UHFFFAOYSA-N
XLogP6.83
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (CID 155906151) is 2-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is COCOc1cc(B2OC(C)(C)C(C)(C)O2)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.
What is the InChIKey of 2-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is BJAHHTUQMZCNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42BFO4Si/c1-19(2)36(20(3)4,21(5)6)15-14-24-26(31)13-12-22-16-23(33-18-32-11)17-25(27(22)24)30-34-28(7,8)29(9,10)35-30/h12-13,16-17,19-21H,18H2,1-11H3.
What are the key properties of 2-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?
2-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 512.55 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 155906151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).