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

C29H43BO4Si — CID 155630034

IUPAC2-[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)cccc2c1
InChIInChI=1S/C29H43BO4Si/c1-20(2)35(21(3)4,22(5)6)16-15-23-13-12-14-24-17-25(32-19-31-11)18-26(27(23)24)30-33-28(7,8)29(9,10)34-30/h12-14,17-18,20-22H,19H2,1-11H3
InChIKeyOUVMXTXPILKKLK-UHFFFAOYSA-N
MW494.56 g/mol
LogP6.69
Rot. Bonds7

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

2-[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 155630034) has the molecular formula C29H43BO4Si and a molecular weight of 494.56 g/mol. Its IUPAC name is 2-[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-[6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
PubChem CID155630034
Molecular FormulaC29H43BO4Si
Molecular Weight494.56 g/mol
Exact Mass494.30
IUPAC Name2-[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)cccc2c1
InChIInChI=1S/C29H43BO4Si/c1-20(2)35(21(3)4,22(5)6)16-15-23-13-12-14-24-17-25(32-19-31-11)18-26(27(23)24)30-33-28(7,8)29(9,10)34-30/h12-14,17-18,20-22H,19H2,1-11H3
InChIKeyOUVMXTXPILKKLK-UHFFFAOYSA-N
XLogP6.69
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 56.69
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-[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-[6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (CID 155630034) is 2-[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-[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-[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)cccc2c1.
What is the InChIKey of 2-[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 OUVMXTXPILKKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43BO4Si/c1-20(2)35(21(3)4,22(5)6)16-15-23-13-12-14-24-17-25(32-19-31-11)18-26(27(23)24)30-33-28(7,8)29(9,10)34-30/h12-14,17-18,20-22H,19H2,1-11H3.
What are the key properties of 2-[6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?
2-[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 494.56 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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 155630034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).