[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]indazol-5-yl]boronic acid

C26H31BN2O3Si — CID 67410628

IUPAC[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]indazol-5-yl]boronic acid
SMILESCC(C)(C)[Si](OCCCn1ncc2cc(B(O)O)ccc21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H31BN2O3Si/c1-26(2,3)33(23-11-6-4-7-12-23,24-13-8-5-9-14-24)32-18-10-17-29-25-16-15-22(27(30)31)19-21(25)20-28-29/h4-9,11-16,19-20,30-31H,10,17-18H2,1-3H3
InChIKeyNJJAQKBJHBVFOS-UHFFFAOYSA-N
MW458.44 g/mol
LogP2.68
Rot. Bonds8

About [1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]indazol-5-yl]boronic acid

[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]indazol-5-yl]boronic acid (PubChem CID 67410628) has the molecular formula C26H31BN2O3Si and a molecular weight of 458.44 g/mol. Its IUPAC name is [1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]indazol-5-yl]boronic acid.

Molecular Properties

Compound Name[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]indazol-5-yl]boronic acid
PubChem CID67410628
Molecular FormulaC26H31BN2O3Si
Molecular Weight458.44 g/mol
Exact Mass458.22
IUPAC Name[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]indazol-5-yl]boronic acid
SMILESCC(C)(C)[Si](OCCCn1ncc2cc(B(O)O)ccc21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H31BN2O3Si/c1-26(2,3)33(23-11-6-4-7-12-23,24-13-8-5-9-14-24)32-18-10-17-29-25-16-15-22(27(30)31)19-21(25)20-28-29/h4-9,11-16,19-20,30-31H,10,17-18H2,1-3H3
InChIKeyNJJAQKBJHBVFOS-UHFFFAOYSA-N
XLogP2.68
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]indazol-5-yl]boronic acid?
The IUPAC name of [1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]indazol-5-yl]boronic acid (CID 67410628) is [1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]indazol-5-yl]boronic acid.
What is the SMILES notation for [1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]indazol-5-yl]boronic acid?
The canonical SMILES for [1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]indazol-5-yl]boronic acid is CC(C)(C)[Si](OCCCn1ncc2cc(B(O)O)ccc21)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]indazol-5-yl]boronic acid?
The InChIKey is NJJAQKBJHBVFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BN2O3Si/c1-26(2,3)33(23-11-6-4-7-12-23,24-13-8-5-9-14-24)32-18-10-17-29-25-16-15-22(27(30)31)19-21(25)20-28-29/h4-9,11-16,19-20,30-31H,10,17-18H2,1-3H3.
What are the key properties of [1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]indazol-5-yl]boronic acid?
[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]indazol-5-yl]boronic acid has a molecular weight of 458.44 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]indazol-5-yl]boronic acid is sourced from PubChem (CID 67410628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).