bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-ethylpyridin-1-ium

C43H61BNO3+ — CID 159032138

IUPACbis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-ethylpyridin-1-ium
SMILESCCCCCCCCCCCCC(B(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)c1ccc(OC)cc1.CC[n+]1ccccc1
InChIInChI=1S/C36H51BO3.C7H10N/c1-5-6-7-8-9-10-11-12-13-14-15-36(32-20-26-35(40-4)27-21-32)37(28-30-16-22-33(38-2)23-17-30)29-31-18-24-34(39-3)25-19-31;1-2-8-6-4-3-5-7-8/h16-27,36H,5-15,28-29H2,1-4H3;3-7H,2H2,1H3/q;+1
InChIKeyJVABDUDPXXMZJP-UHFFFAOYSA-N
MW650.78 g/mol
LogP10.70
Rot. Bonds21

About bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-ethylpyridin-1-ium

bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-ethylpyridin-1-ium (PubChem CID 159032138) has the molecular formula C43H61BNO3+ and a molecular weight of 650.78 g/mol. Its IUPAC name is bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-ethylpyridin-1-ium.

Molecular Properties

Compound Namebis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-ethylpyridin-1-ium
PubChem CID159032138
Molecular FormulaC43H61BNO3+
Molecular Weight650.78 g/mol
Exact Mass650.47
IUPAC Namebis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-ethylpyridin-1-ium
SMILESCCCCCCCCCCCCC(B(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)c1ccc(OC)cc1.CC[n+]1ccccc1
InChIInChI=1S/C36H51BO3.C7H10N/c1-5-6-7-8-9-10-11-12-13-14-15-36(32-20-26-35(40-4)27-21-32)37(28-30-16-22-33(38-2)23-17-30)29-31-18-24-34(39-3)25-19-31;1-2-8-6-4-3-5-7-8/h16-27,36H,5-15,28-29H2,1-4H3;3-7H,2H2,1H3/q;+1
InChIKeyJVABDUDPXXMZJP-UHFFFAOYSA-N
XLogP10.70
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-methylpyridin-1-ium
CID 161301636
bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)nonyl]borane;tetramethylazanium
CID 67597402
bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;tetrabutylazanium
CID 159311622
bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)pentyl]borane;1-butylquinolin-1-ium
CID 159011377
1-methoxy-4-[1-(4-methoxyphenyl)heptyl]benzene
CID 57185259
1-methoxy-4-[1-(4-methoxyphenyl)octyl]benzene
CID 10520209
1-methoxy-4-[1-(4-methoxyphenyl)henicosyl]benzene
CID 168813672
(1S)-1-(4-methoxyphenyl)nonan-1-ol
CID 15156207
1-(3-methoxyphenyl)nonyl-dioctylborane
CID 134906604
(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
1-(4-methoxyphenyl)heptan-2-amine
CID 61079044
1-(4-methoxyphenyl)nonan-2-ol
CID 62608606

Frequently Asked Questions

What is the IUPAC name of bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-ethylpyridin-1-ium?
The IUPAC name of bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-ethylpyridin-1-ium (CID 159032138) is bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-ethylpyridin-1-ium.
What is the SMILES notation for bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-ethylpyridin-1-ium?
The canonical SMILES for bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-ethylpyridin-1-ium is CCCCCCCCCCCCC(B(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)c1ccc(OC)cc1.CC[n+]1ccccc1.
What is the InChIKey of bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-ethylpyridin-1-ium?
The InChIKey is JVABDUDPXXMZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51BO3.C7H10N/c1-5-6-7-8-9-10-11-12-13-14-15-36(32-20-26-35(40-4)27-21-32)37(28-30-16-22-33(38-2)23-17-30)29-31-18-24-34(39-3)25-19-31;1-2-8-6-4-3-5-7-8/h16-27,36H,5-15,28-29H2,1-4H3;3-7H,2H2,1H3/q;+1.
What are the key properties of bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-ethylpyridin-1-ium?
bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-ethylpyridin-1-ium has a molecular weight of 650.78 g/mol, XLogP of 10.70, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-ethylpyridin-1-ium is sourced from PubChem (CID 159032138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).