tetrabutylazanium;tetraphenylboranuide

C40H56BN — CID 3084234

IUPACtetrabutylazanium;tetraphenylboranuide
SMILESCCCC[N+](CCCC)(CCCC)CCCC.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C16H36N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h1-20H;5-16H2,1-4H3/q-1;+1
InChIKeyZHCCBGAUZWZGQV-UHFFFAOYSA-N
MW561.71 g/mol
LogP8.07
Rot. Bonds16

About tetrabutylazanium;tetraphenylboranuide

tetrabutylazanium;tetraphenylboranuide (PubChem CID 3084234) has the molecular formula C40H56BN and a molecular weight of 561.71 g/mol. Its IUPAC name is tetrabutylazanium;tetraphenylboranuide.

Molecular Properties

Compound Nametetrabutylazanium;tetraphenylboranuide
PubChem CID3084234
Molecular FormulaC40H56BN
Molecular Weight561.71 g/mol
Exact Mass561.45
IUPAC Nametetrabutylazanium;tetraphenylboranuide
SMILESCCCC[N+](CCCC)(CCCC)CCCC.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C16H36N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h1-20H;5-16H2,1-4H3/q-1;+1
InChIKeyZHCCBGAUZWZGQV-UHFFFAOYSA-N
XLogP8.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.71
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 tetrabutylazanium;tetraphenylboranuide?
The IUPAC name of tetrabutylazanium;tetraphenylboranuide (CID 3084234) is tetrabutylazanium;tetraphenylboranuide.
What is the SMILES notation for tetrabutylazanium;tetraphenylboranuide?
The canonical SMILES for tetrabutylazanium;tetraphenylboranuide is CCCC[N+](CCCC)(CCCC)CCCC.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tetrabutylazanium;tetraphenylboranuide?
The InChIKey is ZHCCBGAUZWZGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C16H36N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h1-20H;5-16H2,1-4H3/q-1;+1.
What are the key properties of tetrabutylazanium;tetraphenylboranuide?
tetrabutylazanium;tetraphenylboranuide has a molecular weight of 561.71 g/mol, XLogP of 8.07, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;tetraphenylboranuide is sourced from PubChem (CID 3084234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).