(4-methoxyphenyl)-triphenylboranuide;tetramethylazanium

C29H34BNO — CID 11452981

IUPAC(4-methoxyphenyl)-triphenylboranuide;tetramethylazanium
SMILESCOc1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.C[N+](C)(C)C
InChIInChI=1S/C25H22BO.C4H12N/c1-27-25-19-17-24(18-20-25)26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-5(2,3)4/h2-20H,1H3;1-4H3/q-1;+1
InChIKeyXPOKFKABTMWZJQ-UHFFFAOYSA-N
MW423.41 g/mol
LogP3.39
Rot. Bonds5

About (4-methoxyphenyl)-triphenylboranuide;tetramethylazanium

(4-methoxyphenyl)-triphenylboranuide;tetramethylazanium (PubChem CID 11452981) has the molecular formula C29H34BNO and a molecular weight of 423.41 g/mol. Its IUPAC name is (4-methoxyphenyl)-triphenylboranuide;tetramethylazanium.

Molecular Properties

Compound Name(4-methoxyphenyl)-triphenylboranuide;tetramethylazanium
PubChem CID11452981
Molecular FormulaC29H34BNO
Molecular Weight423.41 g/mol
Exact Mass423.27
IUPAC Name(4-methoxyphenyl)-triphenylboranuide;tetramethylazanium
SMILESCOc1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.C[N+](C)(C)C
InChIInChI=1S/C25H22BO.C4H12N/c1-27-25-19-17-24(18-20-25)26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-5(2,3)4/h2-20H,1H3;1-4H3/q-1;+1
InChIKeyXPOKFKABTMWZJQ-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-triphenylboranuide;tetramethylazanium?
The IUPAC name of (4-methoxyphenyl)-triphenylboranuide;tetramethylazanium (CID 11452981) is (4-methoxyphenyl)-triphenylboranuide;tetramethylazanium.
What is the SMILES notation for (4-methoxyphenyl)-triphenylboranuide;tetramethylazanium?
The canonical SMILES for (4-methoxyphenyl)-triphenylboranuide;tetramethylazanium is COc1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.C[N+](C)(C)C.
What is the InChIKey of (4-methoxyphenyl)-triphenylboranuide;tetramethylazanium?
The InChIKey is XPOKFKABTMWZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BO.C4H12N/c1-27-25-19-17-24(18-20-25)26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-5(2,3)4/h2-20H,1H3;1-4H3/q-1;+1.
What are the key properties of (4-methoxyphenyl)-triphenylboranuide;tetramethylazanium?
(4-methoxyphenyl)-triphenylboranuide;tetramethylazanium has a molecular weight of 423.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-triphenylboranuide;tetramethylazanium is sourced from PubChem (CID 11452981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).