dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-octylpyridin-1-ium)

C52H73BN2O5 — CID 139778312

IUPACdioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-octylpyridin-1-ium)
SMILESCCCCCCCCc1cccc[n+]1OCC.CCCCCCCCc1cccc[n+]1OCC.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C15H26NO/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*1-3-5-6-7-8-9-12-15-13-10-11-14-16(15)17-4-2/h1-9,11-16H,10,17-18H2;2*10-11,13-14H,3-9,12H2,1-2H3/q-2;2*+1
InChIKeyYKDBTHMJNGOCET-UHFFFAOYSA-N
MW816.98 g/mol
LogP9.17
Rot. Bonds26

About dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-octylpyridin-1-ium)

dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-octylpyridin-1-ium) (PubChem CID 139778312) has the molecular formula C52H73BN2O5 and a molecular weight of 816.98 g/mol. Its IUPAC name is dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-octylpyridin-1-ium).

Molecular Properties

Compound Namedioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-octylpyridin-1-ium)
PubChem CID139778312
Molecular FormulaC52H73BN2O5
Molecular Weight816.98 g/mol
Exact Mass816.56
IUPAC Namedioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-octylpyridin-1-ium)
SMILESCCCCCCCCc1cccc[n+]1OCC.CCCCCCCCc1cccc[n+]1OCC.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C15H26NO/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*1-3-5-6-7-8-9-12-15-13-10-11-14-16(15)17-4-2/h1-9,11-16H,10,17-18H2;2*10-11,13-14H,3-9,12H2,1-2H3/q-2;2*+1
InChIKeyYKDBTHMJNGOCET-UHFFFAOYSA-N
XLogP9.17
TPSA81.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.98
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-octylpyridin-1-ium) with MolForge

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Related Compounds

bis(2-cyclopentyloxy-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
CID 139778187
dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-naphthalen-1-ylpyridin-1-ium)
CID 139778207
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-(4-propan-2-ylphenoxy)pyridin-1-ium)
CID 139778201
diazanium;dioxido(4,4,4-triphenylbutoxy)borane
CID 67565770
dioxido(4,4,4-triphenylbutoxy)borane;bis((4-phenylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate)
CID 139778006
dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-4-carbonitrile)
CID 139778307
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
2-butoxy-1-ethoxypyridin-1-ium
CID 139777925
tetramethylazanium;4,4,4-triphenylbutoxyboronic acid
CID 19790640

Frequently Asked Questions

What is the IUPAC name of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-octylpyridin-1-ium)?
The IUPAC name of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-octylpyridin-1-ium) (CID 139778312) is dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-octylpyridin-1-ium).
What is the SMILES notation for dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-octylpyridin-1-ium)?
The canonical SMILES for dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-octylpyridin-1-ium) is CCCCCCCCc1cccc[n+]1OCC.CCCCCCCCc1cccc[n+]1OCC.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-octylpyridin-1-ium)?
The InChIKey is YKDBTHMJNGOCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.2C15H26NO/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*1-3-5-6-7-8-9-12-15-13-10-11-14-16(15)17-4-2/h1-9,11-16H,10,17-18H2;2*10-11,13-14H,3-9,12H2,1-2H3/q-2;2*+1.
What are the key properties of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-octylpyridin-1-ium)?
dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-octylpyridin-1-ium) has a molecular weight of 816.98 g/mol, XLogP of 9.17, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-octylpyridin-1-ium) is sourced from PubChem (CID 139778312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).