dioxido(4,4,4-triphenylbutyl)borane;bis(tetraethylazanium)

C38H61BN2O2 — CID 156778480

IUPACdioxido(4,4,4-triphenylbutyl)borane;bis(tetraethylazanium)
SMILESCC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.[O-]B([O-])CCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO2.2C8H20N/c24-23(25)18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;2*1-5-9(6-2,7-3)8-4/h1-9,11-16H,10,17-18H2;2*5-8H2,1-4H3/q-2;2*+1
InChIKeyHNSATQVCZMOECE-UHFFFAOYSA-N
MW588.73 g/mol
LogP6.78
Rot. Bonds15

About dioxido(4,4,4-triphenylbutyl)borane;bis(tetraethylazanium)

dioxido(4,4,4-triphenylbutyl)borane;bis(tetraethylazanium) (PubChem CID 156778480) has the molecular formula C38H61BN2O2 and a molecular weight of 588.73 g/mol. Its IUPAC name is dioxido(4,4,4-triphenylbutyl)borane;bis(tetraethylazanium).

Molecular Properties

Compound Namedioxido(4,4,4-triphenylbutyl)borane;bis(tetraethylazanium)
PubChem CID156778480
Molecular FormulaC38H61BN2O2
Molecular Weight588.73 g/mol
Exact Mass588.48
IUPAC Namedioxido(4,4,4-triphenylbutyl)borane;bis(tetraethylazanium)
SMILESCC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.[O-]B([O-])CCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO2.2C8H20N/c24-23(25)18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;2*1-5-9(6-2,7-3)8-4/h1-9,11-16H,10,17-18H2;2*5-8H2,1-4H3/q-2;2*+1
InChIKeyHNSATQVCZMOECE-UHFFFAOYSA-N
XLogP6.78
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.73
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tributyl(4,4,4-triphenylbutyl)azanium
CID 118467118
dioxido(phenyl)borane;bis(tetraethylazanium)
CID 141151570
diazanium;dioxido(4,4,4-triphenylbutoxy)borane
CID 67565770
CID 123237849
CID 123237849
1,1-diphenylbutylbenzene;tetrabutylazanium
CID 173340312
tetramethylazanium;4,4,4-triphenylbutoxyboronic acid
CID 19790640
13,13,13-triphenyltridecylphosphanium bromide
CID 71354528
10,10,10-triphenyldecylphosphanium bromide
CID 69307814
13,13,13-triphenyltridecan-1-ol
CID 150406449
4-[1-phenyl-1-(4-sulfanylphenyl)pentyl]benzenethiol
CID 156622039
1-chloro-4-[1-(4-chlorophenyl)-1-phenylpentyl]benzene
CID 57254584
1-tert-butyl-4-[1-(4-tert-butylphenyl)-4-chloro-1-phenylbutyl]benzene
CID 15645325

Frequently Asked Questions

What is the IUPAC name of dioxido(4,4,4-triphenylbutyl)borane;bis(tetraethylazanium)?
The IUPAC name of dioxido(4,4,4-triphenylbutyl)borane;bis(tetraethylazanium) (CID 156778480) is dioxido(4,4,4-triphenylbutyl)borane;bis(tetraethylazanium).
What is the SMILES notation for dioxido(4,4,4-triphenylbutyl)borane;bis(tetraethylazanium)?
The canonical SMILES for dioxido(4,4,4-triphenylbutyl)borane;bis(tetraethylazanium) is CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.[O-]B([O-])CCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dioxido(4,4,4-triphenylbutyl)borane;bis(tetraethylazanium)?
The InChIKey is HNSATQVCZMOECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO2.2C8H20N/c24-23(25)18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;2*1-5-9(6-2,7-3)8-4/h1-9,11-16H,10,17-18H2;2*5-8H2,1-4H3/q-2;2*+1.
What are the key properties of dioxido(4,4,4-triphenylbutyl)borane;bis(tetraethylazanium)?
dioxido(4,4,4-triphenylbutyl)borane;bis(tetraethylazanium) has a molecular weight of 588.73 g/mol, XLogP of 6.78, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dioxido(4,4,4-triphenylbutyl)borane;bis(tetraethylazanium) is sourced from PubChem (CID 156778480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).