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

C44H53BN2O9 — CID 139778319

IUPACdioxido(4,4,4-triphenylbutoxy)borane;bis(propan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate)
SMILESCCO[n+]1ccccc1C(=O)OC(C)C.CCO[n+]1ccccc1C(=O)OC(C)C.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C11H16NO3/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*1-4-14-12-8-6-5-7-10(12)11(13)15-9(2)3/h1-9,11-16H,10,17-18H2;2*5-9H,4H2,1-3H3/q-2;2*+1
InChIKeyCUTJMKRHBNFRDO-UHFFFAOYSA-N
MW764.72 g/mol
LogP4.50
Rot. Bonds16

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

dioxido(4,4,4-triphenylbutoxy)borane;bis(propan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate) (PubChem CID 139778319) has the molecular formula C44H53BN2O9 and a molecular weight of 764.72 g/mol. Its IUPAC name is dioxido(4,4,4-triphenylbutoxy)borane;bis(propan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate).

Molecular Properties

Compound Namedioxido(4,4,4-triphenylbutoxy)borane;bis(propan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate)
PubChem CID139778319
Molecular FormulaC44H53BN2O9
Molecular Weight764.72 g/mol
Exact Mass764.38
IUPAC Namedioxido(4,4,4-triphenylbutoxy)borane;bis(propan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate)
SMILESCCO[n+]1ccccc1C(=O)OC(C)C.CCO[n+]1ccccc1C(=O)OC(C)C.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C11H16NO3/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*1-4-14-12-8-6-5-7-10(12)11(13)15-9(2)3/h1-9,11-16H,10,17-18H2;2*5-9H,4H2,1-3H3/q-2;2*+1
InChIKeyCUTJMKRHBNFRDO-UHFFFAOYSA-N
XLogP4.50
TPSA134.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.72
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of dioxido(4,4,4-triphenylbutoxy)borane;bis(propan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate)?
The IUPAC name of dioxido(4,4,4-triphenylbutoxy)borane;bis(propan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate) (CID 139778319) is dioxido(4,4,4-triphenylbutoxy)borane;bis(propan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate).
What is the SMILES notation for dioxido(4,4,4-triphenylbutoxy)borane;bis(propan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate)?
The canonical SMILES for dioxido(4,4,4-triphenylbutoxy)borane;bis(propan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate) is CCO[n+]1ccccc1C(=O)OC(C)C.CCO[n+]1ccccc1C(=O)OC(C)C.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dioxido(4,4,4-triphenylbutoxy)borane;bis(propan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate)?
The InChIKey is CUTJMKRHBNFRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.2C11H16NO3/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*1-4-14-12-8-6-5-7-10(12)11(13)15-9(2)3/h1-9,11-16H,10,17-18H2;2*5-9H,4H2,1-3H3/q-2;2*+1.
What are the key properties of dioxido(4,4,4-triphenylbutoxy)borane;bis(propan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate)?
dioxido(4,4,4-triphenylbutoxy)borane;bis(propan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate) has a molecular weight of 764.72 g/mol, XLogP of 4.50, 16 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(propan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate) is sourced from PubChem (CID 139778319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).