bis(1-(2,5-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane

C48H49BN2O5 — CID 139777910

IUPACbis(1-(2,5-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
SMILESCc1ccc(C)c(O[n+]2ccccc2)c1.Cc1ccc(C)c(O[n+]2ccccc2)c1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C13H14NO/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*1-11-6-7-12(2)13(10-11)15-14-8-4-3-5-9-14/h1-9,11-16H,10,17-18H2;2*3-10H,1-2H3/q-2;2*+1
InChIKeyHYQONNHDCZDMIZ-UHFFFAOYSA-N
MW744.74 g/mol
LogP7.39
Rot. Bonds12

About bis(1-(2,5-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane

bis(1-(2,5-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane (PubChem CID 139777910) has the molecular formula C48H49BN2O5 and a molecular weight of 744.74 g/mol. Its IUPAC name is bis(1-(2,5-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane.

Molecular Properties

Compound Namebis(1-(2,5-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
PubChem CID139777910
Molecular FormulaC48H49BN2O5
Molecular Weight744.74 g/mol
Exact Mass744.37
IUPAC Namebis(1-(2,5-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
SMILESCc1ccc(C)c(O[n+]2ccccc2)c1.Cc1ccc(C)c(O[n+]2ccccc2)c1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C13H14NO/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*1-11-6-7-12(2)13(10-11)15-14-8-4-3-5-9-14/h1-9,11-16H,10,17-18H2;2*3-10H,1-2H3/q-2;2*+1
InChIKeyHYQONNHDCZDMIZ-UHFFFAOYSA-N
XLogP7.39
TPSA81.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.74
LogP ≤ 57.39
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-Tetracen-5-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732109
1-(2,3-Dimethylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732235
1-(2,5-Dimethylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732386
1-Anthracen-9-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732389
2-(2,3-Dimethylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139739636
2-(2,5-Dimethylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139739776
Dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethoxy)pyridin-1-ium)
CID 139778178
3-(2,2-Dimethylpropyl)-6-[3-[3-[5-(2,2-dimethylpropyl)-6-fluoro-2-pyridinyl]phenyl]phenyl]-2-[2-(2,2-dimethylpropyl)-5-pyridin-2-ylphenyl]phenol
CID 156487298
[3,5-Bis[2-[4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]ethyl]phenyl] trifluoromethanesulfonate
CID 171757259
4-[2-[4-[2,2-Bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-phenyl-1-pyridin-4-ylethenyl]pyridine
CID 134955231
1,2-Bis(4'-pyridyl)ethane-1,1,1-tris(4-hydroxyphenyl)ethane (1/2)
CID 139058432
1,2-Bis(4'-pyridyl)ethene-1,1,1-tris(4-hydroxyphenyl)ethane-methanol (1/1/1)
CID 139058433

Frequently Asked Questions

What is the IUPAC name of bis(1-(2,5-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
The IUPAC name of bis(1-(2,5-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane (CID 139777910) is bis(1-(2,5-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane.
What is the SMILES notation for bis(1-(2,5-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
The canonical SMILES for bis(1-(2,5-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane is Cc1ccc(C)c(O[n+]2ccccc2)c1.Cc1ccc(C)c(O[n+]2ccccc2)c1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(1-(2,5-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
The InChIKey is HYQONNHDCZDMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.2C13H14NO/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*1-11-6-7-12(2)13(10-11)15-14-8-4-3-5-9-14/h1-9,11-16H,10,17-18H2;2*3-10H,1-2H3/q-2;2*+1.
What are the key properties of bis(1-(2,5-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
bis(1-(2,5-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane has a molecular weight of 744.74 g/mol, XLogP of 7.39, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2,5-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane is sourced from PubChem (CID 139777910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).