bis(1-(4-bromophenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane

C44H39BBr2N2O5 — CID 139777911

IUPACbis(1-(4-bromophenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
SMILESBrc1ccc(O[n+]2ccccc2)cc1.Brc1ccc(O[n+]2ccccc2)cc1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C11H9BrNO/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*12-10-4-6-11(7-5-10)14-13-8-2-1-3-9-13/h1-9,11-16H,10,17-18H2;2*1-9H/q-2;2*+1
InChIKeyXUDUMAZJYXIJIP-UHFFFAOYSA-N
MW846.43 g/mol
LogP7.68
Rot. Bonds12

About bis(1-(4-bromophenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane

bis(1-(4-bromophenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane (PubChem CID 139777911) has the molecular formula C44H39BBr2N2O5 and a molecular weight of 846.43 g/mol. Its IUPAC name is bis(1-(4-bromophenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane.

Molecular Properties

Compound Namebis(1-(4-bromophenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
PubChem CID139777911
Molecular FormulaC44H39BBr2N2O5
Molecular Weight846.43 g/mol
Exact Mass844.13
IUPAC Namebis(1-(4-bromophenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
SMILESBrc1ccc(O[n+]2ccccc2)cc1.Brc1ccc(O[n+]2ccccc2)cc1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C11H9BrNO/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*12-10-4-6-11(7-5-10)14-13-8-2-1-3-9-13/h1-9,11-16H,10,17-18H2;2*1-9H/q-2;2*+1
InChIKeyXUDUMAZJYXIJIP-UHFFFAOYSA-N
XLogP7.68
TPSA81.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.43
LogP ≤ 57.68
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'}

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Related Compounds

1-(4-Bromophenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731445
{N'-[(E)-(5-Bromo-2-oxidophenyl)(phenyl)methylene]benzohydrazidato}pyridinenickel(II)
CID 139077098
{N'-[(E)-(5-Bromo-2-oxidophenyl)(phenyl)methylene]benzohydrazidato}pyridinecopper(II)
CID 139077285
2-Bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1-adamantyl]phenol;4-pyridin-4-ylpyridine
CID 139146375
2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1-adamantyl]phenol;4-[(E)-2-pyridin-4-ylethenyl]pyridine
CID 139146376
4-[3-(4-Hydroxyphenyl)-1-adamantyl]phenol;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium
CID 139195042
Bis(2-(4-decylphenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
CID 139777897
Bis(1-(4-decylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
CID 139777907
Bis(1-(2,5-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
CID 139777910
Dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-2-ol)
CID 139777920
Bis(2-(4-bromophenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
CID 139777927
Dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(3-methylphenoxy)pyridin-1-ium)
CID 139777948

Frequently Asked Questions

What is the IUPAC name of bis(1-(4-bromophenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
The IUPAC name of bis(1-(4-bromophenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane (CID 139777911) is bis(1-(4-bromophenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane.
What is the SMILES notation for bis(1-(4-bromophenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
The canonical SMILES for bis(1-(4-bromophenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane is Brc1ccc(O[n+]2ccccc2)cc1.Brc1ccc(O[n+]2ccccc2)cc1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(1-(4-bromophenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
The InChIKey is XUDUMAZJYXIJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.2C11H9BrNO/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*12-10-4-6-11(7-5-10)14-13-8-2-1-3-9-13/h1-9,11-16H,10,17-18H2;2*1-9H/q-2;2*+1.
What are the key properties of bis(1-(4-bromophenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
bis(1-(4-bromophenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane has a molecular weight of 846.43 g/mol, XLogP of 7.68, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(4-bromophenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane is sourced from PubChem (CID 139777911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).