dioxido(1,1,2-triphenylbutoxy)borane;bis(tetraethylazanium)

C38H61BN2O3 — CID 67933329

IUPACdioxido(1,1,2-triphenylbutoxy)borane;bis(tetraethylazanium)
SMILESCCC(c1ccccc1)C(OB([O-])[O-])(c1ccccc1)c1ccccc1.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC
InChIInChI=1S/C22H21BO3.2C8H20N/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;2*1-5-9(6-2,7-3)8-4/h3-17,21H,2H2,1H3;2*5-8H2,1-4H3/q-2;2*+1
InChIKeyYBBITOCBTINSHR-UHFFFAOYSA-N
MW604.73 g/mol
LogP6.61
Rot. Bonds15

About dioxido(1,1,2-triphenylbutoxy)borane;bis(tetraethylazanium)

dioxido(1,1,2-triphenylbutoxy)borane;bis(tetraethylazanium) (PubChem CID 67933329) has the molecular formula C38H61BN2O3 and a molecular weight of 604.73 g/mol. Its IUPAC name is dioxido(1,1,2-triphenylbutoxy)borane;bis(tetraethylazanium).

Molecular Properties

Compound Namedioxido(1,1,2-triphenylbutoxy)borane;bis(tetraethylazanium)
PubChem CID67933329
Molecular FormulaC38H61BN2O3
Molecular Weight604.73 g/mol
Exact Mass604.48
IUPAC Namedioxido(1,1,2-triphenylbutoxy)borane;bis(tetraethylazanium)
SMILESCCC(c1ccccc1)C(OB([O-])[O-])(c1ccccc1)c1ccccc1.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC
InChIInChI=1S/C22H21BO3.2C8H20N/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;2*1-5-9(6-2,7-3)8-4/h3-17,21H,2H2,1H3;2*5-8H2,1-4H3/q-2;2*+1
InChIKeyYBBITOCBTINSHR-UHFFFAOYSA-N
XLogP6.61
TPSA55.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;1,1,2-triphenylbutoxyboronic acid
CID 173273696
2-hydroxyethyl(trimethyl)azanium;hydroxy(1,1,2-triphenylbutoxy)borinate
CID 173335294
dioxido-[1,1,2-tris(4-methoxyphenyl)hexoxy]borane;tetramethylazanium
CID 18696324
1,1,2-triphenyloctoxyboronic acid
CID 70257152
1,1,2-triphenylbutylphosphane
CID 19027387
(1S,2S)-1-(2-methylphenyl)-1,2-diphenylbutan-1-ol
CID 139051359
dioxido(4,4,4-triphenylbutyl)borane;bis(tetraethylazanium)
CID 156778480
dioxido(phenyl)borane;bis(tetraethylazanium)
CID 141151570
1,1,2-tris(3-bromophenyl)butoxyboronic acid
CID 69257254
(1S,2R)-1-(4-fluorophenyl)-1,2-diphenylbutan-1-ol
CID 139051380
1-[4-(2-hydroxyethoxy)phenyl]-1,2-diphenylbutan-1-ol
CID 20558061
bis(4,4-diphenylbutoxy)borinic acid;tetraethylazanium
CID 67573152

Frequently Asked Questions

What is the IUPAC name of dioxido(1,1,2-triphenylbutoxy)borane;bis(tetraethylazanium)?
The IUPAC name of dioxido(1,1,2-triphenylbutoxy)borane;bis(tetraethylazanium) (CID 67933329) is dioxido(1,1,2-triphenylbutoxy)borane;bis(tetraethylazanium).
What is the SMILES notation for dioxido(1,1,2-triphenylbutoxy)borane;bis(tetraethylazanium)?
The canonical SMILES for dioxido(1,1,2-triphenylbutoxy)borane;bis(tetraethylazanium) is CCC(c1ccccc1)C(OB([O-])[O-])(c1ccccc1)c1ccccc1.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.
What is the InChIKey of dioxido(1,1,2-triphenylbutoxy)borane;bis(tetraethylazanium)?
The InChIKey is YBBITOCBTINSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.2C8H20N/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;2*1-5-9(6-2,7-3)8-4/h3-17,21H,2H2,1H3;2*5-8H2,1-4H3/q-2;2*+1.
What are the key properties of dioxido(1,1,2-triphenylbutoxy)borane;bis(tetraethylazanium)?
dioxido(1,1,2-triphenylbutoxy)borane;bis(tetraethylazanium) has a molecular weight of 604.73 g/mol, XLogP of 6.61, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dioxido(1,1,2-triphenylbutoxy)borane;bis(tetraethylazanium) is sourced from PubChem (CID 67933329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).