bis(1-(2,3-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane

C48H49BN2O5 — CID 139778174

IUPACbis(1-(2,3-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
SMILESCc1cccc(O[n+]2ccccc2)c1C.Cc1cccc(O[n+]2ccccc2)c1C.[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*1-11-7-6-8-13(12(11)2)15-14-9-4-3-5-10-14/h1-9,11-16H,10,17-18H2;2*3-10H,1-2H3/q-2;2*+1
InChIKeyOSMOIMJUZWZMOP-UHFFFAOYSA-N
MW744.74 g/mol
LogP7.39
Rot. Bonds12

About bis(1-(2,3-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane

bis(1-(2,3-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane (PubChem CID 139778174) has the molecular formula C48H49BN2O5 and a molecular weight of 744.74 g/mol. Its IUPAC name is bis(1-(2,3-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane.

Molecular Properties

Compound Namebis(1-(2,3-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
PubChem CID139778174
Molecular FormulaC48H49BN2O5
Molecular Weight744.74 g/mol
Exact Mass744.37
IUPAC Namebis(1-(2,3-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
SMILESCc1cccc(O[n+]2ccccc2)c1C.Cc1cccc(O[n+]2ccccc2)c1C.[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*1-11-7-6-8-13(12(11)2)15-14-9-4-3-5-10-14/h1-9,11-16H,10,17-18H2;2*3-10H,1-2H3/q-2;2*+1
InChIKeyOSMOIMJUZWZMOP-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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Frequently Asked Questions

What is the IUPAC name of bis(1-(2,3-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
The IUPAC name of bis(1-(2,3-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane (CID 139778174) is bis(1-(2,3-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane.
What is the SMILES notation for bis(1-(2,3-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
The canonical SMILES for bis(1-(2,3-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane is Cc1cccc(O[n+]2ccccc2)c1C.Cc1cccc(O[n+]2ccccc2)c1C.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(1-(2,3-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
The InChIKey is OSMOIMJUZWZMOP-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*1-11-7-6-8-13(12(11)2)15-14-9-4-3-5-10-14/h1-9,11-16H,10,17-18H2;2*3-10H,1-2H3/q-2;2*+1.
What are the key properties of bis(1-(2,3-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
bis(1-(2,3-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-(2,3-dimethylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane is sourced from PubChem (CID 139778174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).