sodium;hydride;1,1,2-triphenylbutoxyboronic acid

C22H24BNaO3 — CID 173273696

IUPACsodium;hydride;1,1,2-triphenylbutoxyboronic acid
SMILESCCC(c1ccccc1)C(OB(O)O)(c1ccccc1)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C22H23BO3.Na.H/c1-2-21(18-12-6-3-7-13-18)22(26-23(24)25,19-14-8-4-9-15-19)20-16-10-5-11-17-20;;/h3-17,21,24-25H,2H2,1H3;;/q;+1;-1
InChIKeyQEHWYZYCZOAPHX-UHFFFAOYSA-N
MW370.23 g/mol
LogP1.23
Rot. Bonds7

About sodium;hydride;1,1,2-triphenylbutoxyboronic acid

sodium;hydride;1,1,2-triphenylbutoxyboronic acid (PubChem CID 173273696) has the molecular formula C22H24BNaO3 and a molecular weight of 370.23 g/mol. Its IUPAC name is sodium;hydride;1,1,2-triphenylbutoxyboronic acid.

Molecular Properties

Compound Namesodium;hydride;1,1,2-triphenylbutoxyboronic acid
PubChem CID173273696
Molecular FormulaC22H24BNaO3
Molecular Weight370.23 g/mol
Exact Mass370.17
IUPAC Namesodium;hydride;1,1,2-triphenylbutoxyboronic acid
SMILESCCC(c1ccccc1)C(OB(O)O)(c1ccccc1)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C22H23BO3.Na.H/c1-2-21(18-12-6-3-7-13-18)22(26-23(24)25,19-14-8-4-9-15-19)20-16-10-5-11-17-20;;/h3-17,21,24-25H,2H2,1H3;;/q;+1;-1
InChIKeyQEHWYZYCZOAPHX-UHFFFAOYSA-N
XLogP1.23
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,2-triphenyloctoxyboronic acid
CID 70257152
1,1,2-tris(3-bromophenyl)butoxyboronic acid
CID 69257254
dioxido(1,1,2-triphenylbutoxy)borane;bis(tetraethylazanium)
CID 67933329
2-hydroxyethyl(trimethyl)azanium;hydroxy(1,1,2-triphenylbutoxy)borinate
CID 173335294
1,1,2-triphenylbutylphosphane
CID 19027387
(1S,2R)-1-(4-fluorophenyl)-1,2-diphenylbutan-1-ol
CID 139051380
(1S,2S)-1-(2-methylphenyl)-1,2-diphenylbutan-1-ol
CID 139051359
1-[4-(2-hydroxyethoxy)phenyl]-1,2-diphenylbutan-1-ol
CID 20558061
2-(4-hydroxyphenyl)-1-phenylbutane-1,1-diol
CID 150256890
2-(1,1,2-triphenylhexoxy)acetic acid
CID 175075419
2-(2,3-diphenylpentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132567785
ethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene
CID 170769843

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;1,1,2-triphenylbutoxyboronic acid?
The IUPAC name of sodium;hydride;1,1,2-triphenylbutoxyboronic acid (CID 173273696) is sodium;hydride;1,1,2-triphenylbutoxyboronic acid.
What is the SMILES notation for sodium;hydride;1,1,2-triphenylbutoxyboronic acid?
The canonical SMILES for sodium;hydride;1,1,2-triphenylbutoxyboronic acid is CCC(c1ccccc1)C(OB(O)O)(c1ccccc1)c1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;1,1,2-triphenylbutoxyboronic acid?
The InChIKey is QEHWYZYCZOAPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BO3.Na.H/c1-2-21(18-12-6-3-7-13-18)22(26-23(24)25,19-14-8-4-9-15-19)20-16-10-5-11-17-20;;/h3-17,21,24-25H,2H2,1H3;;/q;+1;-1.
What are the key properties of sodium;hydride;1,1,2-triphenylbutoxyboronic acid?
sodium;hydride;1,1,2-triphenylbutoxyboronic acid has a molecular weight of 370.23 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;1,1,2-triphenylbutoxyboronic acid is sourced from PubChem (CID 173273696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).