bis(4,4-diphenylbutoxy)borinic acid;tetraethylazanium

C40H55BNO3+ — CID 67573152

IUPACbis(4,4-diphenylbutoxy)borinic acid;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.OB(OCCCC(c1ccccc1)c1ccccc1)OCCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H35BO3.C8H20N/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;1-5-9(6-2,7-3)8-4/h1-12,15-22,31-32,34H,13-14,23-26H2;5-8H2,1-4H3/q;+1
InChIKeyNUFUQTNBSNKLOO-UHFFFAOYSA-N
MW608.70 g/mol
LogP9.10
Rot. Bonds18

About bis(4,4-diphenylbutoxy)borinic acid;tetraethylazanium

bis(4,4-diphenylbutoxy)borinic acid;tetraethylazanium (PubChem CID 67573152) has the molecular formula C40H55BNO3+ and a molecular weight of 608.70 g/mol. Its IUPAC name is bis(4,4-diphenylbutoxy)borinic acid;tetraethylazanium.

Molecular Properties

Compound Namebis(4,4-diphenylbutoxy)borinic acid;tetraethylazanium
PubChem CID67573152
Molecular FormulaC40H55BNO3+
Molecular Weight608.70 g/mol
Exact Mass608.43
IUPAC Namebis(4,4-diphenylbutoxy)borinic acid;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.OB(OCCCC(c1ccccc1)c1ccccc1)OCCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H35BO3.C8H20N/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;1-5-9(6-2,7-3)8-4/h1-12,15-22,31-32,34H,13-14,23-26H2;5-8H2,1-4H3/q;+1
InChIKeyNUFUQTNBSNKLOO-UHFFFAOYSA-N
XLogP9.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 59.10
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4,4-diphenylbutoxy)borinic acid;tetraethylazanium?
The IUPAC name of bis(4,4-diphenylbutoxy)borinic acid;tetraethylazanium (CID 67573152) is bis(4,4-diphenylbutoxy)borinic acid;tetraethylazanium.
What is the SMILES notation for bis(4,4-diphenylbutoxy)borinic acid;tetraethylazanium?
The canonical SMILES for bis(4,4-diphenylbutoxy)borinic acid;tetraethylazanium is CC[N+](CC)(CC)CC.OB(OCCCC(c1ccccc1)c1ccccc1)OCCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(4,4-diphenylbutoxy)borinic acid;tetraethylazanium?
The InChIKey is NUFUQTNBSNKLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BO3.C8H20N/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;1-5-9(6-2,7-3)8-4/h1-12,15-22,31-32,34H,13-14,23-26H2;5-8H2,1-4H3/q;+1.
What are the key properties of bis(4,4-diphenylbutoxy)borinic acid;tetraethylazanium?
bis(4,4-diphenylbutoxy)borinic acid;tetraethylazanium has a molecular weight of 608.70 g/mol, XLogP of 9.10, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,4-diphenylbutoxy)borinic acid;tetraethylazanium is sourced from PubChem (CID 67573152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).