ditert-butyl(dimethyl)phosphanium;tetrabutylboranuide

C26H60BP — CID 156801058

IUPACditert-butyl(dimethyl)phosphanium;tetrabutylboranuide
SMILESCC(C)(C)[P+](C)(C)C(C)(C)C.CCCC[B-](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36B.C10H24P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-9(2,3)11(7,8)10(4,5)6/h5-16H2,1-4H3;1-8H3/q-1;+1
InChIKeyZWAZDWVEACUPSN-UHFFFAOYSA-N
MW414.55 g/mol
LogP10.50
Rot. Bonds12

About ditert-butyl(dimethyl)phosphanium;tetrabutylboranuide

ditert-butyl(dimethyl)phosphanium;tetrabutylboranuide (PubChem CID 156801058) has the molecular formula C26H60BP and a molecular weight of 414.55 g/mol. Its IUPAC name is ditert-butyl(dimethyl)phosphanium;tetrabutylboranuide.

Molecular Properties

Compound Nameditert-butyl(dimethyl)phosphanium;tetrabutylboranuide
PubChem CID156801058
Molecular FormulaC26H60BP
Molecular Weight414.55 g/mol
Exact Mass414.45
IUPAC Nameditert-butyl(dimethyl)phosphanium;tetrabutylboranuide
SMILESCC(C)(C)[P+](C)(C)C(C)(C)C.CCCC[B-](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36B.C10H24P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-9(2,3)11(7,8)10(4,5)6/h5-16H2,1-4H3;1-8H3/q-1;+1
InChIKeyZWAZDWVEACUPSN-UHFFFAOYSA-N
XLogP10.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tributyl(tert-butyl)phosphanium tetrafluoroborate
CID 18769345
5,5-dimethylnonane;5-methylnonane
CID 158755954
2,2-dimethylbutane;2-methylbutane;pentane
CID 158103656
hexane;2,3,4-trimethylpentan-3-amine
CID 174790441
2,2-dimethylpropane;heptane
CID 144531055
ethane;hexane;2-methylpropane
CID 143834457
tributyl(fluoro)boranuide
CID 22419341
2-chloro-4,4-dimethyloctane
CID 64718117
1H-imidazol-1-ium;tetrabutylboranuide
CID 87225685
6-methyl-6-propan-2-ylundecane
CID 87930599
tritert-butyl(octyl)phosphanium
CID 87254234
2-methylhexane;1,1,1-trifluoroethane
CID 157031744

Frequently Asked Questions

What is the IUPAC name of ditert-butyl(dimethyl)phosphanium;tetrabutylboranuide?
The IUPAC name of ditert-butyl(dimethyl)phosphanium;tetrabutylboranuide (CID 156801058) is ditert-butyl(dimethyl)phosphanium;tetrabutylboranuide.
What is the SMILES notation for ditert-butyl(dimethyl)phosphanium;tetrabutylboranuide?
The canonical SMILES for ditert-butyl(dimethyl)phosphanium;tetrabutylboranuide is CC(C)(C)[P+](C)(C)C(C)(C)C.CCCC[B-](CCCC)(CCCC)CCCC.
What is the InChIKey of ditert-butyl(dimethyl)phosphanium;tetrabutylboranuide?
The InChIKey is ZWAZDWVEACUPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36B.C10H24P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-9(2,3)11(7,8)10(4,5)6/h5-16H2,1-4H3;1-8H3/q-1;+1.
What are the key properties of ditert-butyl(dimethyl)phosphanium;tetrabutylboranuide?
ditert-butyl(dimethyl)phosphanium;tetrabutylboranuide has a molecular weight of 414.55 g/mol, XLogP of 10.50, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl(dimethyl)phosphanium;tetrabutylboranuide is sourced from PubChem (CID 156801058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).