diazanium;dioxido(4,4,4-triphenylbutoxy)borane

C22H29BN2O3 — CID 67565770

IUPACdiazanium;dioxido(4,4,4-triphenylbutoxy)borane
SMILES[NH4+].[NH4+].[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2H3N/c24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;;/h1-9,11-16H,10,17-18H2;2*1H3/q-2;;/p+2
InChIKeyAQAJRIMGMRFYTA-UHFFFAOYSA-P
MW380.30 g/mol
LogP3.28
Rot. Bonds8

About diazanium;dioxido(4,4,4-triphenylbutoxy)borane

diazanium;dioxido(4,4,4-triphenylbutoxy)borane (PubChem CID 67565770) has the molecular formula C22H29BN2O3 and a molecular weight of 380.30 g/mol. Its IUPAC name is diazanium;dioxido(4,4,4-triphenylbutoxy)borane.

Molecular Properties

Compound Namediazanium;dioxido(4,4,4-triphenylbutoxy)borane
PubChem CID67565770
Molecular FormulaC22H29BN2O3
Molecular Weight380.30 g/mol
Exact Mass380.23
IUPAC Namediazanium;dioxido(4,4,4-triphenylbutoxy)borane
SMILES[NH4+].[NH4+].[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2H3N/c24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;;/h1-9,11-16H,10,17-18H2;2*1H3/q-2;;/p+2
InChIKeyAQAJRIMGMRFYTA-UHFFFAOYSA-P
XLogP3.28
TPSA128.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 53.28
H-Bond Donors ≤ 52
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diazanium;dioxido(4,4,4-triphenylbutoxy)borane?
The IUPAC name of diazanium;dioxido(4,4,4-triphenylbutoxy)borane (CID 67565770) is diazanium;dioxido(4,4,4-triphenylbutoxy)borane.
What is the SMILES notation for diazanium;dioxido(4,4,4-triphenylbutoxy)borane?
The canonical SMILES for diazanium;dioxido(4,4,4-triphenylbutoxy)borane is [NH4+].[NH4+].[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of diazanium;dioxido(4,4,4-triphenylbutoxy)borane?
The InChIKey is AQAJRIMGMRFYTA-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H21BO3.2H3N/c24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;;/h1-9,11-16H,10,17-18H2;2*1H3/q-2;;/p+2.
What are the key properties of diazanium;dioxido(4,4,4-triphenylbutoxy)borane?
diazanium;dioxido(4,4,4-triphenylbutoxy)borane has a molecular weight of 380.30 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;dioxido(4,4,4-triphenylbutoxy)borane is sourced from PubChem (CID 67565770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).