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

C42H59BNO3+ — CID 161301636

IUPACbis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-methylpyridin-1-ium
SMILESCCCCCCCCCCCCC(B(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)c1ccc(OC)cc1.C[n+]1ccccc1
InChIInChI=1S/C36H51BO3.C6H8N/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;1-7-5-3-2-4-6-7/h16-27,36H,5-15,28-29H2,1-4H3;2-6H,1H3/q;+1
InChIKeyVHRUTVGKPDSXKV-UHFFFAOYSA-N
MW636.75 g/mol
LogP10.22
Rot. Bonds20

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

bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-methylpyridin-1-ium (PubChem CID 161301636) has the molecular formula C42H59BNO3+ and a molecular weight of 636.75 g/mol. Its IUPAC name is bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-methylpyridin-1-ium.

Molecular Properties

Compound Namebis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-methylpyridin-1-ium
PubChem CID161301636
Molecular FormulaC42H59BNO3+
Molecular Weight636.75 g/mol
Exact Mass636.46
IUPAC Namebis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-methylpyridin-1-ium
SMILESCCCCCCCCCCCCC(B(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)c1ccc(OC)cc1.C[n+]1ccccc1
InChIInChI=1S/C36H51BO3.C6H8N/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;1-7-5-3-2-4-6-7/h16-27,36H,5-15,28-29H2,1-4H3;2-6H,1H3/q;+1
InChIKeyVHRUTVGKPDSXKV-UHFFFAOYSA-N
XLogP10.22
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 510.22
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-ethylpyridin-1-ium
CID 159032138
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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
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1-methoxy-4-[1-(4-methoxyphenyl)octyl]benzene
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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-(2-chlorooctyl)-4-methoxybenzene
CID 114753869

Frequently Asked Questions

What is the IUPAC name of bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-methylpyridin-1-ium?
The IUPAC name of bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-methylpyridin-1-ium (CID 161301636) is bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-methylpyridin-1-ium.
What is the SMILES notation for bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-methylpyridin-1-ium?
The canonical SMILES for bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-methylpyridin-1-ium is CCCCCCCCCCCCC(B(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)c1ccc(OC)cc1.C[n+]1ccccc1.
What is the InChIKey of bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-methylpyridin-1-ium?
The InChIKey is VHRUTVGKPDSXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51BO3.C6H8N/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;1-7-5-3-2-4-6-7/h16-27,36H,5-15,28-29H2,1-4H3;2-6H,1H3/q;+1.
What are the key properties of bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-methylpyridin-1-ium?
bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-methylpyridin-1-ium has a molecular weight of 636.75 g/mol, XLogP of 10.22, 20 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-methylpyridin-1-ium is sourced from PubChem (CID 161301636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).