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

C64H81BN2O5 — CID 139777907

IUPACbis(1-(4-decylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
SMILESCCCCCCCCCCc1ccc(O[n+]2ccccc2)cc1.CCCCCCCCCCc1ccc(O[n+]2ccccc2)cc1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C21H30NO/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*1-2-3-4-5-6-7-8-10-13-20-14-16-21(17-15-20)23-22-18-11-9-12-19-22/h1-9,11-16H,10,17-18H2;2*9,11-12,14-19H,2-8,10,13H2,1H3/q-2;2*+1
InChIKeyBSUQNFRHBZGGCX-UHFFFAOYSA-N
MW969.17 g/mol
LogP13.52
Rot. Bonds30

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

bis(1-(4-decylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane (PubChem CID 139777907) has the molecular formula C64H81BN2O5 and a molecular weight of 969.17 g/mol. Its IUPAC name is bis(1-(4-decylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane.

Molecular Properties

Compound Namebis(1-(4-decylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
PubChem CID139777907
Molecular FormulaC64H81BN2O5
Molecular Weight969.17 g/mol
Exact Mass968.62
IUPAC Namebis(1-(4-decylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
SMILESCCCCCCCCCCc1ccc(O[n+]2ccccc2)cc1.CCCCCCCCCCc1ccc(O[n+]2ccccc2)cc1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C21H30NO/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*1-2-3-4-5-6-7-8-10-13-20-14-16-21(17-15-20)23-22-18-11-9-12-19-22/h1-9,11-16H,10,17-18H2;2*9,11-12,14-19H,2-8,10,13H2,1H3/q-2;2*+1
InChIKeyBSUQNFRHBZGGCX-UHFFFAOYSA-N
XLogP13.52
TPSA81.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.17
LogP ≤ 513.52
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

5-[3-[(4-Butoxyphenyl)methyl]-2-(4-ethoxyphenyl)-1,5-bis(6-fluoro-3-pyridinyl)-4-(4-propoxyphenyl)pentan-3-yl]-2-fluoropyridine
CID 67924038
5-[3-[4-(4-Butoxyphenyl)cyclohexyl]-4-(6-fluoro-3-pyridinyl)-2-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine
CID 67924046
1-(4-Propan-2-ylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731384
1-(4-Phenylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731388
1-(4-Cyclohexylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731443
1-(4-Decylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732611
1-(4-Methylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732617
2-(4-Decylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738985
2-(4-Cyclohexylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740207
2-(4-Phenylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740683
Dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethoxy)pyridin-1-ium)
CID 139778178
Dioxido(4,4,4-triphenylbutoxy)borane;bis(1-(19,19,19-trifluorononadecoxy)pyridin-1-ium)
CID 139778332

Frequently Asked Questions

What is the IUPAC name of bis(1-(4-decylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
The IUPAC name of bis(1-(4-decylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane (CID 139777907) is bis(1-(4-decylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane.
What is the SMILES notation for bis(1-(4-decylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
The canonical SMILES for bis(1-(4-decylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane is CCCCCCCCCCc1ccc(O[n+]2ccccc2)cc1.CCCCCCCCCCc1ccc(O[n+]2ccccc2)cc1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(1-(4-decylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
The InChIKey is BSUQNFRHBZGGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.2C21H30NO/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*1-2-3-4-5-6-7-8-10-13-20-14-16-21(17-15-20)23-22-18-11-9-12-19-22/h1-9,11-16H,10,17-18H2;2*9,11-12,14-19H,2-8,10,13H2,1H3/q-2;2*+1.
What are the key properties of bis(1-(4-decylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?
bis(1-(4-decylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane has a molecular weight of 969.17 g/mol, XLogP of 13.52, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(4-decylphenoxy)pyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane is sourced from PubChem (CID 139777907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).