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

C48H47BBr2N2O7 — CID 139777927

IUPACbis(2-(4-bromophenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
SMILESCCO[n+]1ccccc1Oc1ccc(Br)cc1.CCO[n+]1ccccc1Oc1ccc(Br)cc1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C13H13BrNO2/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*1-2-16-15-10-4-3-5-13(15)17-12-8-6-11(14)7-9-12/h1-9,11-16H,10,17-18H2;2*3-10H,2H2,1H3/q-2;2*+1
InChIKeyOIIFGKPHQVUOQO-UHFFFAOYSA-N
MW934.53 g/mol
LogP8.48
Rot. Bonds16

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

bis(2-(4-bromophenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane (PubChem CID 139777927) has the molecular formula C48H47BBr2N2O7 and a molecular weight of 934.53 g/mol. Its IUPAC name is bis(2-(4-bromophenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane.

Molecular Properties

Compound Namebis(2-(4-bromophenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
PubChem CID139777927
Molecular FormulaC48H47BBr2N2O7
Molecular Weight934.53 g/mol
Exact Mass932.18
IUPAC Namebis(2-(4-bromophenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
SMILESCCO[n+]1ccccc1Oc1ccc(Br)cc1.CCO[n+]1ccccc1Oc1ccc(Br)cc1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C13H13BrNO2/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*1-2-16-15-10-4-3-5-13(15)17-12-8-6-11(14)7-9-12/h1-9,11-16H,10,17-18H2;2*3-10H,2H2,1H3/q-2;2*+1
InChIKeyOIIFGKPHQVUOQO-UHFFFAOYSA-N
XLogP8.48
TPSA100.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.53
LogP ≤ 58.48
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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Related Compounds

5-[3-[4-(4-Butoxyphenyl)cyclohexyl]-4-(6-fluoro-3-pyridinyl)-2-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine
CID 67924046
Dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethoxy)pyridin-1-ium)
CID 139778178
3-Bromo-4-[3-bromo-5-(4-methoxyphenyl)-4-pyridinyl]-5-(4-methoxyphenyl)pyridine
CID 57342779
2-[4-[1-Phenyl-1-(4-pyridin-2-yloxyphenyl)ethyl]phenoxy]pyridine
CID 101840499
2-[4-[1,1-Bis(4-pyridin-2-yloxyphenyl)ethyl]phenoxy]pyridine
CID 102417810
11,23-Dibromo-26,28-dipyridin-2-yloxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
CID 134864370
5-Bromo-3-(4-methoxyphenyl)-2-phenylmethoxypyridine
CID 135022343
1Br, pyridine
CID 139145051
1Br, picoline
CID 139145052
1,4-dibromo-2,3,5,6-tetrafluorobenzene;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)
CID 139175623
4-(4-(Benzyloxy)phenyl)-6-(4-bromophenyl)-2,2'-bipyridine
CID 139238576
2-Bromo-4-[4-[5-[(4-bromo-2-pyridinyl)oxy]-2-propan-2-ylphenyl]phenoxy]pyridine
CID 21270312

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-bromophenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
The IUPAC name of bis(2-(4-bromophenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane (CID 139777927) is bis(2-(4-bromophenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane.
What is the SMILES notation for bis(2-(4-bromophenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
The canonical SMILES for bis(2-(4-bromophenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane is CCO[n+]1ccccc1Oc1ccc(Br)cc1.CCO[n+]1ccccc1Oc1ccc(Br)cc1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(2-(4-bromophenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
The InChIKey is OIIFGKPHQVUOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.2C13H13BrNO2/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*1-2-16-15-10-4-3-5-13(15)17-12-8-6-11(14)7-9-12/h1-9,11-16H,10,17-18H2;2*3-10H,2H2,1H3/q-2;2*+1.
What are the key properties of bis(2-(4-bromophenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
bis(2-(4-bromophenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane has a molecular weight of 934.53 g/mol, XLogP of 8.48, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-bromophenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane is sourced from PubChem (CID 139777927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).