sodium;bis(4,4-diphenylbutoxy)borinic acid;hydride

C32H36BNaO3 — CID 173096252

IUPACsodium;bis(4,4-diphenylbutoxy)borinic acid;hydride
SMILESOB(OCCCC(c1ccccc1)c1ccccc1)OCCCC(c1ccccc1)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C32H35BO3.Na.H/c34-33(35-25-13-23-31(27-15-5-1-6-16-27)28-17-7-2-8-18-28)36-26-14-24-32(29-19-9-3-10-20-29)30-21-11-4-12-22-30;;/h1-12,15-22,31-32,34H,13-14,23-26H2;;/q;+1;-1
InChIKeyQLEPZLHBXYGXKA-UHFFFAOYSA-N
MW502.44 g/mol
LogP4.34
Rot. Bonds14

About sodium;bis(4,4-diphenylbutoxy)borinic acid;hydride

sodium;bis(4,4-diphenylbutoxy)borinic acid;hydride (PubChem CID 173096252) has the molecular formula C32H36BNaO3 and a molecular weight of 502.44 g/mol. Its IUPAC name is sodium;bis(4,4-diphenylbutoxy)borinic acid;hydride.

Molecular Properties

Compound Namesodium;bis(4,4-diphenylbutoxy)borinic acid;hydride
PubChem CID173096252
Molecular FormulaC32H36BNaO3
Molecular Weight502.44 g/mol
Exact Mass502.27
IUPAC Namesodium;bis(4,4-diphenylbutoxy)borinic acid;hydride
SMILESOB(OCCCC(c1ccccc1)c1ccccc1)OCCCC(c1ccccc1)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C32H35BO3.Na.H/c34-33(35-25-13-23-31(27-15-5-1-6-16-27)28-17-7-2-8-18-28)36-26-14-24-32(29-19-9-3-10-20-29)30-21-11-4-12-22-30;;/h1-12,15-22,31-32,34H,13-14,23-26H2;;/q;+1;-1
InChIKeyQLEPZLHBXYGXKA-UHFFFAOYSA-N
XLogP4.34
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4,4-diphenylbutoxy)borinic acid;tetraethylazanium
CID 67573152
bis[4,4-bis(4-tert-butylphenyl)butoxy]borinic acid
CID 56986671
4,4-diphenylbutoxy-[4-(4,4-diphenylbutoxysilyl)phenyl]silane
CID 154430428
4,4-diphenylbutoxy-dihydroxy-sulfanylidene-λ5-phosphane
CID 54339531
4,4-diphenylbutoxy-[4-(4,4-diphenylbutoxysilyl)butyl]silane
CID 154430427
12,12-diphenyldodecyl(trihydroxy)phosphanium
CID 66694525
19,19-diphenylnonadecyl dihydrogen phosphite
CID 19792274
12,12-diphenyldodecyl phenyl hydrogen phosphite
CID 70542375
3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate
CID 175176228
[[2-(4,4-diphenylbutyl)phenyl]-dimethylsilyl]oxyboronic acid
CID 70256099
6,6-diphenylhexyl dihydrogen phosphate
CID 139923067
bis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate
CID 67183181

Frequently Asked Questions

What is the IUPAC name of sodium;bis(4,4-diphenylbutoxy)borinic acid;hydride?
The IUPAC name of sodium;bis(4,4-diphenylbutoxy)borinic acid;hydride (CID 173096252) is sodium;bis(4,4-diphenylbutoxy)borinic acid;hydride.
What is the SMILES notation for sodium;bis(4,4-diphenylbutoxy)borinic acid;hydride?
The canonical SMILES for sodium;bis(4,4-diphenylbutoxy)borinic acid;hydride is OB(OCCCC(c1ccccc1)c1ccccc1)OCCCC(c1ccccc1)c1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;bis(4,4-diphenylbutoxy)borinic acid;hydride?
The InChIKey is QLEPZLHBXYGXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BO3.Na.H/c34-33(35-25-13-23-31(27-15-5-1-6-16-27)28-17-7-2-8-18-28)36-26-14-24-32(29-19-9-3-10-20-29)30-21-11-4-12-22-30;;/h1-12,15-22,31-32,34H,13-14,23-26H2;;/q;+1;-1.
What are the key properties of sodium;bis(4,4-diphenylbutoxy)borinic acid;hydride?
sodium;bis(4,4-diphenylbutoxy)borinic acid;hydride has a molecular weight of 502.44 g/mol, XLogP of 4.34, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(4,4-diphenylbutoxy)borinic acid;hydride is sourced from PubChem (CID 173096252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).