butyl(trinaphthalen-1-yl)boranuide;tetraethylazanium

C42H50BN — CID 142702935

IUPACbutyl(trinaphthalen-1-yl)boranuide;tetraethylazanium
SMILESCCCC[B-](c1cccc2ccccc12)(c1cccc2ccccc12)c1cccc2ccccc12.CC[N+](CC)(CC)CC
InChIInChI=1S/C34H30B.C8H20N/c1-2-3-25-35(32-22-10-16-26-13-4-7-19-29(26)32,33-23-11-17-27-14-5-8-20-30(27)33)34-24-12-18-28-15-6-9-21-31(28)34;1-5-9(6-2,7-3)8-4/h4-24H,2-3,25H2,1H3;5-8H2,1-4H3/q-1;+1
InChIKeyFCVPCZHFKJSVJK-UHFFFAOYSA-N
MW579.68 g/mol
LogP9.30
Rot. Bonds10

About butyl(trinaphthalen-1-yl)boranuide;tetraethylazanium

butyl(trinaphthalen-1-yl)boranuide;tetraethylazanium (PubChem CID 142702935) has the molecular formula C42H50BN and a molecular weight of 579.68 g/mol. Its IUPAC name is butyl(trinaphthalen-1-yl)boranuide;tetraethylazanium.

Molecular Properties

Compound Namebutyl(trinaphthalen-1-yl)boranuide;tetraethylazanium
PubChem CID142702935
Molecular FormulaC42H50BN
Molecular Weight579.68 g/mol
Exact Mass579.40
IUPAC Namebutyl(trinaphthalen-1-yl)boranuide;tetraethylazanium
SMILESCCCC[B-](c1cccc2ccccc12)(c1cccc2ccccc12)c1cccc2ccccc12.CC[N+](CC)(CC)CC
InChIInChI=1S/C34H30B.C8H20N/c1-2-3-25-35(32-22-10-16-26-13-4-7-19-29(26)32,33-23-11-17-27-14-5-8-20-30(27)33)34-24-12-18-28-15-6-9-21-31(28)34;1-5-9(6-2,7-3)8-4/h4-24H,2-3,25H2,1H3;5-8H2,1-4H3/q-1;+1
InChIKeyFCVPCZHFKJSVJK-UHFFFAOYSA-N
XLogP9.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 59.30
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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Related Compounds

butyl-tris(6-methoxynaphthalen-1-yl)boranuide
CID 139884581
butyl-tris(2-tert-butylphenyl)boranuide;tetramethylazanium
CID 19993385
butyl-tris(2-tert-butylphenyl)boranuide;tetrabutylazanium
CID 89400482
heptane;phenanthrene
CID 157482146
lithium butyl(triphenyl)boranuide
CID 23668465
magnesium bis(butyl(trinaphthalen-2-yl)boranuide)
CID 19598559
1-chloronaphthalene;pentane
CID 19360859
diethyl-naphthalen-1-yl-octadecylazanium chloride
CID 70522078
1-butylnaphthalene;ethane
CID 142087052
1-(4-naphthalen-1-yloctan-4-yl)naphthalene
CID 174772788
(2-butanoylphenyl)-butyl-diphenylboranuide
CID 140843248
1-butoxynaphthalene
CID 13262700

Frequently Asked Questions

What is the IUPAC name of butyl(trinaphthalen-1-yl)boranuide;tetraethylazanium?
The IUPAC name of butyl(trinaphthalen-1-yl)boranuide;tetraethylazanium (CID 142702935) is butyl(trinaphthalen-1-yl)boranuide;tetraethylazanium.
What is the SMILES notation for butyl(trinaphthalen-1-yl)boranuide;tetraethylazanium?
The canonical SMILES for butyl(trinaphthalen-1-yl)boranuide;tetraethylazanium is CCCC[B-](c1cccc2ccccc12)(c1cccc2ccccc12)c1cccc2ccccc12.CC[N+](CC)(CC)CC.
What is the InChIKey of butyl(trinaphthalen-1-yl)boranuide;tetraethylazanium?
The InChIKey is FCVPCZHFKJSVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30B.C8H20N/c1-2-3-25-35(32-22-10-16-26-13-4-7-19-29(26)32,33-23-11-17-27-14-5-8-20-30(27)33)34-24-12-18-28-15-6-9-21-31(28)34;1-5-9(6-2,7-3)8-4/h4-24H,2-3,25H2,1H3;5-8H2,1-4H3/q-1;+1.
What are the key properties of butyl(trinaphthalen-1-yl)boranuide;tetraethylazanium?
butyl(trinaphthalen-1-yl)boranuide;tetraethylazanium has a molecular weight of 579.68 g/mol, XLogP of 9.30, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(trinaphthalen-1-yl)boranuide;tetraethylazanium is sourced from PubChem (CID 142702935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).