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

C30H48BFO5Si — CID 177327511

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

3-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]propoxy-tri(propan-2-yl)silane (PubChem CID 177327511) has the molecular formula C30H48BFO5Si and a molecular weight of 546.61 g/mol. Its IUPAC name is 3-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]propoxy-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 3-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]propoxy-tri(propan-2-yl)silane
• PubChem CID: 177327511
• Molecular Formula: C30H48BFO5Si
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.33
• IUPAC Name: 3-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]propoxy-tri(propan-2-yl)silane
• SMILES: COCOc1cc(B2OC(C)(C)C(C)(C)O2)c2c(CCCO[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C30H48BFO5Si/c1-20(2)38(21(3)4,22(5)6)35-16-12-13-25-27(32)15-14-23-17-24(34-19-33-11)18-26(28(23)25)31-36-29(7,8)30(9,10)37-31/h14-15,17-18,20-22H,12-13,16,19H2,1-11H3
• InChIKey: HIBVWSNUTOGUTG-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]propoxy-tri(propan-2-yl)silane?

The IUPAC name of 3-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]propoxy-tri(propan-2-yl)silane (CID 177327511) is 3-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]propoxy-tri(propan-2-yl)silane.

What is the SMILES notation for 3-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]propoxy-tri(propan-2-yl)silane?

The canonical SMILES for 3-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]propoxy-tri(propan-2-yl)silane is COCOc1cc(B2OC(C)(C)C(C)(C)O2)c2c(CCCO[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of 3-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]propoxy-tri(propan-2-yl)silane?

The InChIKey is HIBVWSNUTOGUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48BFO5Si/c1-20(2)38(21(3)4,22(5)6)35-16-12-13-25-27(32)15-14-23-17-24(34-19-33-11)18-26(28(23)25)31-36-29(7,8)30(9,10)37-31/h14-15,17-18,20-22H,12-13,16,19H2,1-11H3.

What are the key properties of 3-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]propoxy-tri(propan-2-yl)silane?

3-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]propoxy-tri(propan-2-yl)silane has a molecular weight of 546.61 g/mol, XLogP of 7.39, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]propoxy-tri(propan-2-yl)silane is sourced from PubChem (CID 177327511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).