benzyl-[(E)-but-2-enyl]-diphenylphosphanium

C23H24P+ — CID 6104258

IUPACbenzyl-[(E)-but-2-enyl]-diphenylphosphanium
SMILESC/C=C/C[P+](Cc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H24P/c1-2-3-19-24(22-15-9-5-10-16-22,23-17-11-6-12-18-23)20-21-13-7-4-8-14-21/h2-18H,19-20H2,1H3/q+1/b3-2+
InChIKeyBHTORTGZPSXZFT-NSCUHMNNSA-N
MW331.42 g/mol
LogP5.43
Rot. Bonds6

About benzyl-[(E)-but-2-enyl]-diphenylphosphanium

benzyl-[(E)-but-2-enyl]-diphenylphosphanium (PubChem CID 6104258) has the molecular formula C23H24P+ and a molecular weight of 331.42 g/mol. Its IUPAC name is benzyl-[(E)-but-2-enyl]-diphenylphosphanium.

Molecular Properties

Compound Namebenzyl-[(E)-but-2-enyl]-diphenylphosphanium
PubChem CID6104258
Molecular FormulaC23H24P+
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Namebenzyl-[(E)-but-2-enyl]-diphenylphosphanium
SMILESC/C=C/C[P+](Cc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H24P/c1-2-3-19-24(22-15-9-5-10-16-22,23-17-11-6-12-18-23)20-21-13-7-4-8-14-21/h2-18H,19-20H2,1H3/q+1/b3-2+
InChIKeyBHTORTGZPSXZFT-NSCUHMNNSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(E)-but-2-enyl]-diphenylphosphanium?
The IUPAC name of benzyl-[(E)-but-2-enyl]-diphenylphosphanium (CID 6104258) is benzyl-[(E)-but-2-enyl]-diphenylphosphanium.
What is the SMILES notation for benzyl-[(E)-but-2-enyl]-diphenylphosphanium?
The canonical SMILES for benzyl-[(E)-but-2-enyl]-diphenylphosphanium is C/C=C/C[P+](Cc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl-[(E)-but-2-enyl]-diphenylphosphanium?
The InChIKey is BHTORTGZPSXZFT-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H24P/c1-2-3-19-24(22-15-9-5-10-16-22,23-17-11-6-12-18-23)20-21-13-7-4-8-14-21/h2-18H,19-20H2,1H3/q+1/b3-2+.
What are the key properties of benzyl-[(E)-but-2-enyl]-diphenylphosphanium?
benzyl-[(E)-but-2-enyl]-diphenylphosphanium has a molecular weight of 331.42 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(E)-but-2-enyl]-diphenylphosphanium is sourced from PubChem (CID 6104258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).