(4-ethenylphenyl)-triphenylboranuide;trimethylazanium

C29H32BN — CID 22370909

IUPAC(4-ethenylphenyl)-triphenylboranuide;trimethylazanium
SMILESC=Cc1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.C[NH+](C)C
InChIInChI=1S/C26H22B.C3H9N/c1-2-22-18-20-26(21-19-22)27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25;1-4(2)3/h2-21H,1H2;1-3H3/q-1;/p+1
InChIKeyDBHJKSOLVRCLOO-UHFFFAOYSA-O
MW405.39 g/mol
LogP2.47
Rot. Bonds5

About (4-ethenylphenyl)-triphenylboranuide;trimethylazanium

(4-ethenylphenyl)-triphenylboranuide;trimethylazanium (PubChem CID 22370909) has the molecular formula C29H32BN and a molecular weight of 405.39 g/mol. Its IUPAC name is (4-ethenylphenyl)-triphenylboranuide;trimethylazanium.

Molecular Properties

Compound Name(4-ethenylphenyl)-triphenylboranuide;trimethylazanium
PubChem CID22370909
Molecular FormulaC29H32BN
Molecular Weight405.39 g/mol
Exact Mass405.26
IUPAC Name(4-ethenylphenyl)-triphenylboranuide;trimethylazanium
SMILESC=Cc1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.C[NH+](C)C
InChIInChI=1S/C26H22B.C3H9N/c1-2-22-18-20-26(21-19-22)27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25;1-4(2)3/h2-21H,1H2;1-3H3/q-1;/p+1
InChIKeyDBHJKSOLVRCLOO-UHFFFAOYSA-O
XLogP2.47
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)-triphenylboranuide;trimethylazanium?
The IUPAC name of (4-ethenylphenyl)-triphenylboranuide;trimethylazanium (CID 22370909) is (4-ethenylphenyl)-triphenylboranuide;trimethylazanium.
What is the SMILES notation for (4-ethenylphenyl)-triphenylboranuide;trimethylazanium?
The canonical SMILES for (4-ethenylphenyl)-triphenylboranuide;trimethylazanium is C=Cc1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.C[NH+](C)C.
What is the InChIKey of (4-ethenylphenyl)-triphenylboranuide;trimethylazanium?
The InChIKey is DBHJKSOLVRCLOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22B.C3H9N/c1-2-22-18-20-26(21-19-22)27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25;1-4(2)3/h2-21H,1H2;1-3H3/q-1;/p+1.
What are the key properties of (4-ethenylphenyl)-triphenylboranuide;trimethylazanium?
(4-ethenylphenyl)-triphenylboranuide;trimethylazanium has a molecular weight of 405.39 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)-triphenylboranuide;trimethylazanium is sourced from PubChem (CID 22370909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).