benzhydryl(diphenyl)borane;bis(tetramethylazanium);dihydroxide

C33H47BN2O2 — CID 174653384

IUPACbenzhydryl(diphenyl)borane;bis(tetramethylazanium);dihydroxide
SMILESC[N+](C)(C)C.C[N+](C)(C)C.[OH-].[OH-].c1ccc(B(c2ccccc2)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H21B.2C4H12N.2H2O/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22)26(23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-5(2,3)4;;/h1-20,25H;2*1-4H3;2*1H2/q;2*+1;;/p-2
InChIKeyIUEASQYAJWPQOW-UHFFFAOYSA-L
MW514.56 g/mol
LogP4.96
Rot. Bonds5

About benzhydryl(diphenyl)borane;bis(tetramethylazanium);dihydroxide

benzhydryl(diphenyl)borane;bis(tetramethylazanium);dihydroxide (PubChem CID 174653384) has the molecular formula C33H47BN2O2 and a molecular weight of 514.56 g/mol. Its IUPAC name is benzhydryl(diphenyl)borane;bis(tetramethylazanium);dihydroxide.

Molecular Properties

Compound Namebenzhydryl(diphenyl)borane;bis(tetramethylazanium);dihydroxide
PubChem CID174653384
Molecular FormulaC33H47BN2O2
Molecular Weight514.56 g/mol
Exact Mass514.37
IUPAC Namebenzhydryl(diphenyl)borane;bis(tetramethylazanium);dihydroxide
SMILESC[N+](C)(C)C.C[N+](C)(C)C.[OH-].[OH-].c1ccc(B(c2ccccc2)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H21B.2C4H12N.2H2O/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22)26(23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-5(2,3)4;;/h1-20,25H;2*1-4H3;2*1H2/q;2*+1;;/p-2
InChIKeyIUEASQYAJWPQOW-UHFFFAOYSA-L
XLogP4.96
TPSA60.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

trimethyl(1-phenylethyl)azanium;hydroiodide
CID 126959602
dimethyl-phenyl-(1-phenylethyl)azanium hydroxide
CID 87491216
[bromo(phenyl)methyl]-trimethylazanium
CID 174558850
azane;trimethyl(1-phenylethyl)azanium;chloride
CID 174615232
benzene;cumene
CID 157215889
1-phenylethylbenzene
CID 11918
1-phenylethylbenzene
CID 142851428
cumene
CID 161227923
propan-2-ylcyclodecapentaene
CID 123508933
[(1R)-1-[[(1R)-1-phenylethyl]disulfanyl]ethyl]benzene
CID 12525253
(1-chloro-2-fluoroethyl)-diphenylborane
CID 67927372
trimethyl-[(2R)-2-phenylpropyl]azanium
CID 1425543

Frequently Asked Questions

What is the IUPAC name of benzhydryl(diphenyl)borane;bis(tetramethylazanium);dihydroxide?
The IUPAC name of benzhydryl(diphenyl)borane;bis(tetramethylazanium);dihydroxide (CID 174653384) is benzhydryl(diphenyl)borane;bis(tetramethylazanium);dihydroxide.
What is the SMILES notation for benzhydryl(diphenyl)borane;bis(tetramethylazanium);dihydroxide?
The canonical SMILES for benzhydryl(diphenyl)borane;bis(tetramethylazanium);dihydroxide is C[N+](C)(C)C.C[N+](C)(C)C.[OH-].[OH-].c1ccc(B(c2ccccc2)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydryl(diphenyl)borane;bis(tetramethylazanium);dihydroxide?
The InChIKey is IUEASQYAJWPQOW-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H21B.2C4H12N.2H2O/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22)26(23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-5(2,3)4;;/h1-20,25H;2*1-4H3;2*1H2/q;2*+1;;/p-2.
What are the key properties of benzhydryl(diphenyl)borane;bis(tetramethylazanium);dihydroxide?
benzhydryl(diphenyl)borane;bis(tetramethylazanium);dihydroxide has a molecular weight of 514.56 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl(diphenyl)borane;bis(tetramethylazanium);dihydroxide is sourced from PubChem (CID 174653384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).