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

C40H39BF6N2O9 — CID 139777952

IUPACdioxido(4,4,4-triphenylbutoxy)borane;bis(trifluoromethyl 1-ethoxypyridin-1-ium-2-carboxylate)
SMILESCCO[n+]1ccccc1C(=O)OC(F)(F)F.CCO[n+]1ccccc1C(=O)OC(F)(F)F.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C9H9F3NO3/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*1-2-15-13-6-4-3-5-7(13)8(14)16-9(10,11)12/h1-9,11-16H,10,17-18H2;2*3-6H,2H2,1H3/q-2;2*+1
InChIKeyWUDLRBOWTXACCB-UHFFFAOYSA-N
MW816.56 g/mol
LogP4.72
Rot. Bonds14

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

dioxido(4,4,4-triphenylbutoxy)borane;bis(trifluoromethyl 1-ethoxypyridin-1-ium-2-carboxylate) (PubChem CID 139777952) has the molecular formula C40H39BF6N2O9 and a molecular weight of 816.56 g/mol. Its IUPAC name is dioxido(4,4,4-triphenylbutoxy)borane;bis(trifluoromethyl 1-ethoxypyridin-1-ium-2-carboxylate).

Molecular Properties

Compound Namedioxido(4,4,4-triphenylbutoxy)borane;bis(trifluoromethyl 1-ethoxypyridin-1-ium-2-carboxylate)
PubChem CID139777952
Molecular FormulaC40H39BF6N2O9
Molecular Weight816.56 g/mol
Exact Mass816.27
IUPAC Namedioxido(4,4,4-triphenylbutoxy)borane;bis(trifluoromethyl 1-ethoxypyridin-1-ium-2-carboxylate)
SMILESCCO[n+]1ccccc1C(=O)OC(F)(F)F.CCO[n+]1ccccc1C(=O)OC(F)(F)F.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C9H9F3NO3/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*1-2-15-13-6-4-3-5-7(13)8(14)16-9(10,11)12/h1-9,11-16H,10,17-18H2;2*3-6H,2H2,1H3/q-2;2*+1
InChIKeyWUDLRBOWTXACCB-UHFFFAOYSA-N
XLogP4.72
TPSA134.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500816.56
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[4-(Pyridine-2-carbonyloxymethyl)phenyl]methyl pyridine-2-carboxylate
CID 2394574
Ethyl 5-(trifluoromethyl)-[3,4'-bipyridine]-2-carboxylate
CID 46317786
Penicolinate A
CID 71521891
Penicolinate C
CID 71521893
Cyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]-3-methylpyridine-2-carboxylate
CID 21333298
Cyanomethyl 5-[phenyl-[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyridine-2-carboxylate
CID 21333317
Cyanomethyl 5-[[2,3-bis(4-fluorophenyl)phenyl]methyl]pyridine-2-carboxylate
CID 21333327
Cyanomethyl 5-[bis(3-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate
CID 21333349
Cyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate
CID 21333359
Cyanomethyl 5-[diphenyl-[2-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate
CID 21333371
Cyanomethyl 5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate
CID 21333373
5-[Tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylic acid
CID 21333384

Frequently Asked Questions

What is the IUPAC name of dioxido(4,4,4-triphenylbutoxy)borane;bis(trifluoromethyl 1-ethoxypyridin-1-ium-2-carboxylate)?
The IUPAC name of dioxido(4,4,4-triphenylbutoxy)borane;bis(trifluoromethyl 1-ethoxypyridin-1-ium-2-carboxylate) (CID 139777952) is dioxido(4,4,4-triphenylbutoxy)borane;bis(trifluoromethyl 1-ethoxypyridin-1-ium-2-carboxylate).
What is the SMILES notation for dioxido(4,4,4-triphenylbutoxy)borane;bis(trifluoromethyl 1-ethoxypyridin-1-ium-2-carboxylate)?
The canonical SMILES for dioxido(4,4,4-triphenylbutoxy)borane;bis(trifluoromethyl 1-ethoxypyridin-1-ium-2-carboxylate) is CCO[n+]1ccccc1C(=O)OC(F)(F)F.CCO[n+]1ccccc1C(=O)OC(F)(F)F.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dioxido(4,4,4-triphenylbutoxy)borane;bis(trifluoromethyl 1-ethoxypyridin-1-ium-2-carboxylate)?
The InChIKey is WUDLRBOWTXACCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.2C9H9F3NO3/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*1-2-15-13-6-4-3-5-7(13)8(14)16-9(10,11)12/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(trifluoromethyl 1-ethoxypyridin-1-ium-2-carboxylate)?
dioxido(4,4,4-triphenylbutoxy)borane;bis(trifluoromethyl 1-ethoxypyridin-1-ium-2-carboxylate) has a molecular weight of 816.56 g/mol, XLogP of 4.72, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dioxido(4,4,4-triphenylbutoxy)borane;bis(trifluoromethyl 1-ethoxypyridin-1-ium-2-carboxylate) is sourced from PubChem (CID 139777952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).