[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-pyridin-3-ylhexan-3-yl]oxyphenyl]boronic acid

C23H36BNO4Si — CID 18367604

IUPAC[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-pyridin-3-ylhexan-3-yl]oxyphenyl]boronic acid
SMILESCCC(Oc1ccc(B(O)O)cc1)C(CCc1cccnc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H36BNO4Si/c1-7-21(28-20-13-11-19(12-14-20)24(26)27)22(29-30(5,6)23(2,3)4)15-10-18-9-8-16-25-17-18/h8-9,11-14,16-17,21-22,26-27H,7,10,15H2,1-6H3
InChIKeyVNSANZKWZWQAIS-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.94
Rot. Bonds10

About [4-[4-[tert-butyl(dimethyl)silyl]oxy-6-pyridin-3-ylhexan-3-yl]oxyphenyl]boronic acid

[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-pyridin-3-ylhexan-3-yl]oxyphenyl]boronic acid (PubChem CID 18367604) has the molecular formula C23H36BNO4Si and a molecular weight of 429.44 g/mol. Its IUPAC name is [4-[4-[tert-butyl(dimethyl)silyl]oxy-6-pyridin-3-ylhexan-3-yl]oxyphenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-pyridin-3-ylhexan-3-yl]oxyphenyl]boronic acid
PubChem CID18367604
Molecular FormulaC23H36BNO4Si
Molecular Weight429.44 g/mol
Exact Mass429.25
IUPAC Name[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-pyridin-3-ylhexan-3-yl]oxyphenyl]boronic acid
SMILESCCC(Oc1ccc(B(O)O)cc1)C(CCc1cccnc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H36BNO4Si/c1-7-21(28-20-13-11-19(12-14-20)24(26)27)22(29-30(5,6)23(2,3)4)15-10-18-9-8-16-25-17-18/h8-9,11-14,16-17,21-22,26-27H,7,10,15H2,1-6H3
InChIKeyVNSANZKWZWQAIS-UHFFFAOYSA-N
XLogP3.94
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[tert-butyl(dimethyl)silyl]oxy-6-pyridin-3-ylhexan-3-yl]oxyphenyl]boronic acid?
The IUPAC name of [4-[4-[tert-butyl(dimethyl)silyl]oxy-6-pyridin-3-ylhexan-3-yl]oxyphenyl]boronic acid (CID 18367604) is [4-[4-[tert-butyl(dimethyl)silyl]oxy-6-pyridin-3-ylhexan-3-yl]oxyphenyl]boronic acid.
What is the SMILES notation for [4-[4-[tert-butyl(dimethyl)silyl]oxy-6-pyridin-3-ylhexan-3-yl]oxyphenyl]boronic acid?
The canonical SMILES for [4-[4-[tert-butyl(dimethyl)silyl]oxy-6-pyridin-3-ylhexan-3-yl]oxyphenyl]boronic acid is CCC(Oc1ccc(B(O)O)cc1)C(CCc1cccnc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [4-[4-[tert-butyl(dimethyl)silyl]oxy-6-pyridin-3-ylhexan-3-yl]oxyphenyl]boronic acid?
The InChIKey is VNSANZKWZWQAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36BNO4Si/c1-7-21(28-20-13-11-19(12-14-20)24(26)27)22(29-30(5,6)23(2,3)4)15-10-18-9-8-16-25-17-18/h8-9,11-14,16-17,21-22,26-27H,7,10,15H2,1-6H3.
What are the key properties of [4-[4-[tert-butyl(dimethyl)silyl]oxy-6-pyridin-3-ylhexan-3-yl]oxyphenyl]boronic acid?
[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-pyridin-3-ylhexan-3-yl]oxyphenyl]boronic acid has a molecular weight of 429.44 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[tert-butyl(dimethyl)silyl]oxy-6-pyridin-3-ylhexan-3-yl]oxyphenyl]boronic acid is sourced from PubChem (CID 18367604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).