1-(4-methylphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone

C27H23OP — CID 10596796

IUPAC1-(4-methylphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone
SMILESCc1ccc(C(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H23OP/c1-22-17-19-23(20-18-22)27(28)21-29(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21H,1H3
InChIKeyOOSUXWRUBCHETB-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.97
Rot. Bonds5

About 1-(4-methylphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone

1-(4-methylphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone (PubChem CID 10596796) has the molecular formula C27H23OP and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone
PubChem CID10596796
Molecular FormulaC27H23OP
Molecular Weight394.45 g/mol
Exact Mass394.15
IUPAC Name1-(4-methylphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone
SMILESCc1ccc(C(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H23OP/c1-22-17-19-23(20-18-22)27(28)21-29(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21H,1H3
InChIKeyOOSUXWRUBCHETB-UHFFFAOYSA-N
XLogP4.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone (CID 10596796) is 1-(4-methylphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone is Cc1ccc(C(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone?
The InChIKey is OOSUXWRUBCHETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23OP/c1-22-17-19-23(20-18-22)27(28)21-29(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21H,1H3.
What are the key properties of 1-(4-methylphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone?
1-(4-methylphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone has a molecular weight of 394.45 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone is sourced from PubChem (CID 10596796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).