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

C52H87BNO3+ — CID 159311622

IUPACbis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;tetrabutylazanium
SMILESCCCCCCCCCCCCC(B(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)c1ccc(OC)cc1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C36H51BO3.C16H36N/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;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h16-27,36H,5-15,28-29H2,1-4H3;5-16H2,1-4H3/q;+1
InChIKeyLCPVVNRZNKZJTO-UHFFFAOYSA-N
MW785.08 g/mol
LogP14.71
Rot. Bonds32

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

bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;tetrabutylazanium (PubChem CID 159311622) has the molecular formula C52H87BNO3+ and a molecular weight of 785.08 g/mol. Its IUPAC name is bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;tetrabutylazanium.

Molecular Properties

Compound Namebis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;tetrabutylazanium
PubChem CID159311622
Molecular FormulaC52H87BNO3+
Molecular Weight785.08 g/mol
Exact Mass784.68
IUPAC Namebis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;tetrabutylazanium
SMILESCCCCCCCCCCCCC(B(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)c1ccc(OC)cc1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C36H51BO3.C16H36N/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;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h16-27,36H,5-15,28-29H2,1-4H3;5-16H2,1-4H3/q;+1
InChIKeyLCPVVNRZNKZJTO-UHFFFAOYSA-N
XLogP14.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.08
LogP ≤ 514.71
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_2', 'substructure': 'N/A'}

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Related Compounds

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CID 67597402
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bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-ethylpyridin-1-ium
CID 159032138
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(1S)-1-(4-methoxyphenyl)nonan-1-ol
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CID 102325483
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CID 61079044
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CID 77411526
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CID 62608606

Frequently Asked Questions

What is the IUPAC name of bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;tetrabutylazanium?
The IUPAC name of bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;tetrabutylazanium (CID 159311622) is bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;tetrabutylazanium.
What is the SMILES notation for bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;tetrabutylazanium?
The canonical SMILES for bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;tetrabutylazanium is CCCCCCCCCCCCC(B(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)c1ccc(OC)cc1.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;tetrabutylazanium?
The InChIKey is LCPVVNRZNKZJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51BO3.C16H36N/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;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h16-27,36H,5-15,28-29H2,1-4H3;5-16H2,1-4H3/q;+1.
What are the key properties of bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;tetrabutylazanium?
bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;tetrabutylazanium has a molecular weight of 785.08 g/mol, XLogP of 14.71, 32 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;tetrabutylazanium is sourced from PubChem (CID 159311622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).