dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-2-ol)

C36H41BN2O7 — CID 139777920

IUPACdioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-2-ol)
SMILESCCO[n+]1ccccc1O.CCO[n+]1ccccc1O.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C7H9NO2/c24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;2*1-2-10-8-6-4-3-5-7(8)9/h1-9,11-16H,10,17-18H2;2*3-6H,2H2,1H3/q-2;;/p+2
InChIKeyZFIIAHNNRTXASQ-UHFFFAOYSA-P
MW624.54 g/mol
LogP2.78
Rot. Bonds12

About dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-2-ol)

dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-2-ol) (PubChem CID 139777920) has the molecular formula C36H41BN2O7 and a molecular weight of 624.54 g/mol. Its IUPAC name is dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-2-ol).

Molecular Properties

Compound Namedioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-2-ol)
PubChem CID139777920
Molecular FormulaC36H41BN2O7
Molecular Weight624.54 g/mol
Exact Mass624.30
IUPAC Namedioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-2-ol)
SMILESCCO[n+]1ccccc1O.CCO[n+]1ccccc1O.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C7H9NO2/c24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;2*1-2-10-8-6-4-3-5-7(8)9/h1-9,11-16H,10,17-18H2;2*3-6H,2H2,1H3/q-2;;/p+2
InChIKeyZFIIAHNNRTXASQ-UHFFFAOYSA-P
XLogP2.78
TPSA122.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.54
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2,4-Ditert-butyl-6-pyridin-2-ylphenol
CID 139118275
2-[4-(3,5-Ditert-butylphenyl)-6-(2,4-difluoro-5-pyridin-2-ylphenyl)-2-pyridinyl]phenol
CID 136012914
2-[4-(3,5-Ditert-butylphenyl)-6-(4-fluoro-3-pyridin-2-ylphenyl)-2-pyridinyl]phenol
CID 136012931
Dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethoxy)pyridin-1-ium)
CID 139778178
Dioxido(4,4,4-triphenylbutoxy)borane;bis(1-(19,19,19-trifluorononadecoxy)pyridin-1-ium)
CID 139778332
1,1,1-Tris(4-hydroxyphenyl)methane-bipyridine (1/1)
CID 85884984
4-[1,1-Bis(4-hydroxyphenyl)-3,4-dipyridin-4-ylbutyl]phenol
CID 90918469
bis((1R,2R)-1,2-diphenyl-1-pyridin-4-ylbutan-1-ol);methanol
CID 139051351
1,1,1-Tris(4-hydroxyphenyl)ethane-4,4'-bipyridyl (2/3)
CID 139056236
2,2'-Biphenol-4,4'-bipyridyl (1/1)
CID 139056495
1,2-Bis(4'-pyridyl)ethane-1,1,1-tris(4-hydroxyphenyl)ethane (1/2)
CID 139058432
1,2-Bis(4'-pyridyl)ethene-1,1,1-tris(4-hydroxyphenyl)ethane-methanol (1/1/1)
CID 139058433

Frequently Asked Questions

What is the IUPAC name of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-2-ol)?
The IUPAC name of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-2-ol) (CID 139777920) is dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-2-ol).
What is the SMILES notation for dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-2-ol)?
The canonical SMILES for dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-2-ol) is CCO[n+]1ccccc1O.CCO[n+]1ccccc1O.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-2-ol)?
The InChIKey is ZFIIAHNNRTXASQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H21BO3.2C7H9NO2/c24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;2*1-2-10-8-6-4-3-5-7(8)9/h1-9,11-16H,10,17-18H2;2*3-6H,2H2,1H3/q-2;;/p+2.
What are the key properties of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-2-ol)?
dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-2-ol) has a molecular weight of 624.54 g/mol, XLogP of 2.78, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-2-ol) is sourced from PubChem (CID 139777920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).