butyl-tris(2-tert-butylphenyl)boranuide;tetrabutylazanium

C50H84BN — CID 89400482

IUPACbutyl-tris(2-tert-butylphenyl)boranuide;tetrabutylazanium
SMILESCCCC[B-](c1ccccc1C(C)(C)C)(c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C34H48B.C16H36N/c1-11-12-25-35(29-22-16-13-19-26(29)32(2,3)4,30-23-17-14-20-27(30)33(5,6)7)31-24-18-15-21-28(31)34(8,9)10;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h13-24H,11-12,25H2,1-10H3;5-16H2,1-4H3/q-1;+1
InChIKeyDVGQSJDQOXRPJA-UHFFFAOYSA-N
MW710.04 g/mol
LogP12.85
Rot. Bonds18

About butyl-tris(2-tert-butylphenyl)boranuide;tetrabutylazanium

butyl-tris(2-tert-butylphenyl)boranuide;tetrabutylazanium (PubChem CID 89400482) has the molecular formula C50H84BN and a molecular weight of 710.04 g/mol. Its IUPAC name is butyl-tris(2-tert-butylphenyl)boranuide;tetrabutylazanium.

Molecular Properties

Compound Namebutyl-tris(2-tert-butylphenyl)boranuide;tetrabutylazanium
PubChem CID89400482
Molecular FormulaC50H84BN
Molecular Weight710.04 g/mol
Exact Mass709.67
IUPAC Namebutyl-tris(2-tert-butylphenyl)boranuide;tetrabutylazanium
SMILESCCCC[B-](c1ccccc1C(C)(C)C)(c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C34H48B.C16H36N/c1-11-12-25-35(29-22-16-13-19-26(29)32(2,3)4,30-23-17-14-20-27(30)33(5,6)7)31-24-18-15-21-28(31)34(8,9)10;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h13-24H,11-12,25H2,1-10H3;5-16H2,1-4H3/q-1;+1
InChIKeyDVGQSJDQOXRPJA-UHFFFAOYSA-N
XLogP12.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.04
LogP ≤ 512.85
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'}

Analyze butyl-tris(2-tert-butylphenyl)boranuide;tetrabutylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl-tris(2-tert-butylphenyl)boranuide;tetramethylazanium
CID 19993385
butyl(trinaphthalen-1-yl)boranuide;tetraethylazanium
CID 142702935
tetrakis(3,6-ditert-butylbenzene-1,2-diolate);hexane;bis(ruthenium(3+));bis(tetrabutylazanium)
CID 139129402
tetrabutylazanium;1,2-xylene
CID 69453766
benzenethiolate;tetrabutylazanium
CID 11772529
tributyl(4,4,4-triphenylbutyl)azanium
CID 118467118
1,1-diphenylbutylbenzene;tetrabutylazanium
CID 173340312
hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;tetrabutylazanium
CID 87203345
tert-butylbenzene;hexane
CID 175254424
tetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide
CID 23284024
lithium butyl(triphenyl)boranuide
CID 23668465
1-tert-butyl-2-heptoxybenzene
CID 64763672

Frequently Asked Questions

What is the IUPAC name of butyl-tris(2-tert-butylphenyl)boranuide;tetrabutylazanium?
The IUPAC name of butyl-tris(2-tert-butylphenyl)boranuide;tetrabutylazanium (CID 89400482) is butyl-tris(2-tert-butylphenyl)boranuide;tetrabutylazanium.
What is the SMILES notation for butyl-tris(2-tert-butylphenyl)boranuide;tetrabutylazanium?
The canonical SMILES for butyl-tris(2-tert-butylphenyl)boranuide;tetrabutylazanium is CCCC[B-](c1ccccc1C(C)(C)C)(c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of butyl-tris(2-tert-butylphenyl)boranuide;tetrabutylazanium?
The InChIKey is DVGQSJDQOXRPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48B.C16H36N/c1-11-12-25-35(29-22-16-13-19-26(29)32(2,3)4,30-23-17-14-20-27(30)33(5,6)7)31-24-18-15-21-28(31)34(8,9)10;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h13-24H,11-12,25H2,1-10H3;5-16H2,1-4H3/q-1;+1.
What are the key properties of butyl-tris(2-tert-butylphenyl)boranuide;tetrabutylazanium?
butyl-tris(2-tert-butylphenyl)boranuide;tetrabutylazanium has a molecular weight of 710.04 g/mol, XLogP of 12.85, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-tris(2-tert-butylphenyl)boranuide;tetrabutylazanium is sourced from PubChem (CID 89400482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).