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

C38H39BF6N2O7 — CID 139778178

IUPACdioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethoxy)pyridin-1-ium)
SMILESCCO[n+]1ccccc1OC(F)(F)F.CCO[n+]1ccccc1OC(F)(F)F.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C8H9F3NO2/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*1-2-13-12-6-4-3-5-7(12)14-8(9,10)11/h1-9,11-16H,10,17-18H2;2*3-6H,2H2,1H3/q-2;2*+1
InChIKeyFNSMBEGAYAUCGL-UHFFFAOYSA-N
MW760.54 g/mol
LogP5.17
Rot. Bonds14

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

dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethoxy)pyridin-1-ium) (PubChem CID 139778178) has the molecular formula C38H39BF6N2O7 and a molecular weight of 760.54 g/mol. Its IUPAC name is dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethoxy)pyridin-1-ium).

Molecular Properties

Compound Namedioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethoxy)pyridin-1-ium)
PubChem CID139778178
Molecular FormulaC38H39BF6N2O7
Molecular Weight760.54 g/mol
Exact Mass760.28
IUPAC Namedioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethoxy)pyridin-1-ium)
SMILESCCO[n+]1ccccc1OC(F)(F)F.CCO[n+]1ccccc1OC(F)(F)F.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C8H9F3NO2/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*1-2-13-12-6-4-3-5-7(12)14-8(9,10)11/h1-9,11-16H,10,17-18H2;2*3-6H,2H2,1H3/q-2;2*+1
InChIKeyFNSMBEGAYAUCGL-UHFFFAOYSA-N
XLogP5.17
TPSA100.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.54
LogP ≤ 55.17
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'}

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Frequently Asked Questions

What is the IUPAC name of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethoxy)pyridin-1-ium)?
The IUPAC name of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethoxy)pyridin-1-ium) (CID 139778178) is dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethoxy)pyridin-1-ium).
What is the SMILES notation for dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethoxy)pyridin-1-ium)?
The canonical SMILES for dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethoxy)pyridin-1-ium) is CCO[n+]1ccccc1OC(F)(F)F.CCO[n+]1ccccc1OC(F)(F)F.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethoxy)pyridin-1-ium)?
The InChIKey is FNSMBEGAYAUCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.2C8H9F3NO2/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*1-2-13-12-6-4-3-5-7(12)14-8(9,10)11/h1-9,11-16H,10,17-18H2;2*3-6H,2H2,1H3/q-2;2*+1.
What are the key properties of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethoxy)pyridin-1-ium)?
dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethoxy)pyridin-1-ium) has a molecular weight of 760.54 g/mol, XLogP of 5.17, 14 rotatable bonds, 0 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-ethoxy-2-(trifluoromethoxy)pyridin-1-ium) is sourced from PubChem (CID 139778178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).