4,5-bis[iodo(triphenyl)-lambda5-phosphanyl]pentan-2-one

C41H38I2OP2 — CID 15155918

IUPAC4,5-bis[iodo(triphenyl)-lambda5-phosphanyl]pentan-2-one
SMILESCC(=O)CC(CP(I)(c1ccccc1)(c1ccccc1)c1ccccc1)P(I)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H38I2OP2/c1-34(44)32-41(46(43,38-26-14-5-15-27-38,39-28-16-6-17-29-39)40-30-18-7-19-31-40)33-45(42,35-20-8-2-9-21-35,36-22-10-3-11-23-36)37-24-12-4-13-25-37/h2-31,41H,32-33H2,1H3
InChIKeyIOEVKHDJSHQPCA-UHFFFAOYSA-N
MW862.51 g/mol
LogP9.09
Rot. Bonds11

About 4,5-bis[iodo(triphenyl)-lambda5-phosphanyl]pentan-2-one

4,5-bis[iodo(triphenyl)-lambda5-phosphanyl]pentan-2-one (PubChem CID 15155918) has the molecular formula C41H38I2OP2 and a molecular weight of 862.51 g/mol. Its IUPAC name is 4,5-bis[iodo(triphenyl)-lambda5-phosphanyl]pentan-2-one.

Molecular Properties

Compound Name4,5-bis[iodo(triphenyl)-lambda5-phosphanyl]pentan-2-one
PubChem CID15155918
Molecular FormulaC41H38I2OP2
Molecular Weight862.51 g/mol
Exact Mass862.05
IUPAC Name4,5-bis[iodo(triphenyl)-lambda5-phosphanyl]pentan-2-one
SMILESCC(=O)CC(CP(I)(c1ccccc1)(c1ccccc1)c1ccccc1)P(I)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H38I2OP2/c1-34(44)32-41(46(43,38-26-14-5-15-27-38,39-28-16-6-17-29-39)40-30-18-7-19-31-40)33-45(42,35-20-8-2-9-21-35,36-22-10-3-11-23-36)37-24-12-4-13-25-37/h2-31,41H,32-33H2,1H3
InChIKeyIOEVKHDJSHQPCA-UHFFFAOYSA-N
XLogP9.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.51
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-[iodo(triphenyl)-λ5-phosphanyl]-2-methylpropyl] acetate
CID 134994831
N,N-diethyl-1-[iodo(triphenyl)-lambda5-phosphanyl]propan-2-amine
CID 14323061
iodo-[(4-methoxyphenyl)methyl]-triphenyl-λ5-phosphane
CID 140526465
iodo-(1-iodoethyl)-triphenyl-λ5-phosphane
CID 134886738
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
anisole;butan-2-one
CID 67379528
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
4-diphenylphosphorylpentan-2-one
CID 13202508
4-phenyl-4-phosphanylbutan-2-one
CID 175348302
(4R)-5-fluoro-4-phenylpentan-2-one
CID 101477163
(4S,5S)-4-methyl-5-phenylhexan-2-one
CID 102392446
3-benzylhexane-2,5-dione
CID 58379257

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[iodo(triphenyl)-lambda5-phosphanyl]pentan-2-one?
The IUPAC name of 4,5-bis[iodo(triphenyl)-lambda5-phosphanyl]pentan-2-one (CID 15155918) is 4,5-bis[iodo(triphenyl)-lambda5-phosphanyl]pentan-2-one.
What is the SMILES notation for 4,5-bis[iodo(triphenyl)-lambda5-phosphanyl]pentan-2-one?
The canonical SMILES for 4,5-bis[iodo(triphenyl)-lambda5-phosphanyl]pentan-2-one is CC(=O)CC(CP(I)(c1ccccc1)(c1ccccc1)c1ccccc1)P(I)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4,5-bis[iodo(triphenyl)-lambda5-phosphanyl]pentan-2-one?
The InChIKey is IOEVKHDJSHQPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38I2OP2/c1-34(44)32-41(46(43,38-26-14-5-15-27-38,39-28-16-6-17-29-39)40-30-18-7-19-31-40)33-45(42,35-20-8-2-9-21-35,36-22-10-3-11-23-36)37-24-12-4-13-25-37/h2-31,41H,32-33H2,1H3.
What are the key properties of 4,5-bis[iodo(triphenyl)-lambda5-phosphanyl]pentan-2-one?
4,5-bis[iodo(triphenyl)-lambda5-phosphanyl]pentan-2-one has a molecular weight of 862.51 g/mol, XLogP of 9.09, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[iodo(triphenyl)-lambda5-phosphanyl]pentan-2-one is sourced from PubChem (CID 15155918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).