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

C46H57BN2O7 — CID 139778187

IUPACbis(2-cyclopentyloxy-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
SMILESCCO[n+]1ccccc1OC1CCCC1.CCO[n+]1ccccc1OC1CCCC1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C12H18NO2/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*1-2-14-13-10-6-5-9-12(13)15-11-7-3-4-8-11/h1-9,11-16H,10,17-18H2;2*5-6,9-11H,2-4,7-8H2,1H3/q-2;2*+1
InChIKeySLEDIMPETCVLBV-UHFFFAOYSA-N
MW760.78 g/mol
LogP6.01
Rot. Bonds16

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

bis(2-cyclopentyloxy-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane (PubChem CID 139778187) has the molecular formula C46H57BN2O7 and a molecular weight of 760.78 g/mol. Its IUPAC name is bis(2-cyclopentyloxy-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane.

Molecular Properties

Compound Namebis(2-cyclopentyloxy-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
PubChem CID139778187
Molecular FormulaC46H57BN2O7
Molecular Weight760.78 g/mol
Exact Mass760.43
IUPAC Namebis(2-cyclopentyloxy-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
SMILESCCO[n+]1ccccc1OC1CCCC1.CCO[n+]1ccccc1OC1CCCC1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C12H18NO2/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*1-2-14-13-10-6-5-9-12(13)15-11-7-3-4-8-11/h1-9,11-16H,10,17-18H2;2*5-6,9-11H,2-4,7-8H2,1H3/q-2;2*+1
InChIKeySLEDIMPETCVLBV-UHFFFAOYSA-N
XLogP6.01
TPSA100.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.78
LogP ≤ 56.01
H-Bond Donors ≤ 50
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'}

Analyze bis(2-cyclopentyloxy-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane with MolForge

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Related Compounds

dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(4-methylphenoxy)pyridin-1-ium)
CID 139778279
dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-octylpyridin-1-ium)
CID 139778312
dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium)
CID 139778201
dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-naphthalen-1-ylpyridin-1-ium)
CID 139778207
diazanium;dioxido(4,4,4-triphenylbutoxy)borane
CID 67565770
dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-4-carbonitrile)
CID 139778307
dioxido(4,4,4-triphenylbutoxy)borane;bis((4-phenylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate)
CID 139778006
dioxido(4,4,4-triphenylbutoxy)borane;bis((3-methylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate)
CID 139778090
CID 158585281
CID 158585281
lithium;hydride;4,4,4-triphenylbutoxyboronic acid
CID 173103949
1-tert-butyl-2-cyclopentyloxypyridin-1-ium
CID 156626332
2-butoxy-1-ethoxypyridin-1-ium
CID 139777925

Frequently Asked Questions

What is the IUPAC name of bis(2-cyclopentyloxy-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
The IUPAC name of bis(2-cyclopentyloxy-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane (CID 139778187) is bis(2-cyclopentyloxy-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane.
What is the SMILES notation for bis(2-cyclopentyloxy-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
The canonical SMILES for bis(2-cyclopentyloxy-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane is CCO[n+]1ccccc1OC1CCCC1.CCO[n+]1ccccc1OC1CCCC1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(2-cyclopentyloxy-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
The InChIKey is SLEDIMPETCVLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.2C12H18NO2/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*1-2-14-13-10-6-5-9-12(13)15-11-7-3-4-8-11/h1-9,11-16H,10,17-18H2;2*5-6,9-11H,2-4,7-8H2,1H3/q-2;2*+1.
What are the key properties of bis(2-cyclopentyloxy-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
bis(2-cyclopentyloxy-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane has a molecular weight of 760.78 g/mol, XLogP of 6.01, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyclopentyloxy-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane is sourced from PubChem (CID 139778187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).