3-diphenylphosphanyl-3-[3-(1-diphenylphosphanyl-3-oxo-3-phenylpropyl)-5-methoxyphenyl]-1-phenylpropan-1-one

C49H42O3P2 — CID 122372697

IUPAC3-diphenylphosphanyl-3-[3-(1-diphenylphosphanyl-3-oxo-3-phenylpropyl)-5-methoxyphenyl]-1-phenylpropan-1-one
SMILESCOc1cc(C(CC(=O)c2ccccc2)P(c2ccccc2)c2ccccc2)cc(C(CC(=O)c2ccccc2)P(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C49H42O3P2/c1-52-41-33-39(48(35-46(50)37-20-8-2-9-21-37)53(42-24-12-4-13-25-42)43-26-14-5-15-27-43)32-40(34-41)49(36-47(51)38-22-10-3-11-23-38)54(44-28-16-6-17-29-44)45-30-18-7-19-31-45/h2-34,48-49H,35-36H2,1H3
InChIKeyPHCXNEMCUGNEGR-UHFFFAOYSA-N
MW740.82 g/mol
LogP10.59
Rot. Bonds15

About 3-diphenylphosphanyl-3-[3-(1-diphenylphosphanyl-3-oxo-3-phenylpropyl)-5-methoxyphenyl]-1-phenylpropan-1-one

3-diphenylphosphanyl-3-[3-(1-diphenylphosphanyl-3-oxo-3-phenylpropyl)-5-methoxyphenyl]-1-phenylpropan-1-one (PubChem CID 122372697) has the molecular formula C49H42O3P2 and a molecular weight of 740.82 g/mol. Its IUPAC name is 3-diphenylphosphanyl-3-[3-(1-diphenylphosphanyl-3-oxo-3-phenylpropyl)-5-methoxyphenyl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-diphenylphosphanyl-3-[3-(1-diphenylphosphanyl-3-oxo-3-phenylpropyl)-5-methoxyphenyl]-1-phenylpropan-1-one
PubChem CID122372697
Molecular FormulaC49H42O3P2
Molecular Weight740.82 g/mol
Exact Mass740.26
IUPAC Name3-diphenylphosphanyl-3-[3-(1-diphenylphosphanyl-3-oxo-3-phenylpropyl)-5-methoxyphenyl]-1-phenylpropan-1-one
SMILESCOc1cc(C(CC(=O)c2ccccc2)P(c2ccccc2)c2ccccc2)cc(C(CC(=O)c2ccccc2)P(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C49H42O3P2/c1-52-41-33-39(48(35-46(50)37-20-8-2-9-21-37)53(42-24-12-4-13-25-42)43-26-14-5-15-27-43)32-40(34-41)49(36-47(51)38-22-10-3-11-23-38)54(44-28-16-6-17-29-44)45-30-18-7-19-31-45/h2-34,48-49H,35-36H2,1H3
InChIKeyPHCXNEMCUGNEGR-UHFFFAOYSA-N
XLogP10.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.82
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-diphenylphosphanyl-3-[3-(1-diphenylphosphanyl-3-oxo-3-phenylpropyl)-5-methoxyphenyl]-1-phenylpropan-1-one?
The IUPAC name of 3-diphenylphosphanyl-3-[3-(1-diphenylphosphanyl-3-oxo-3-phenylpropyl)-5-methoxyphenyl]-1-phenylpropan-1-one (CID 122372697) is 3-diphenylphosphanyl-3-[3-(1-diphenylphosphanyl-3-oxo-3-phenylpropyl)-5-methoxyphenyl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-diphenylphosphanyl-3-[3-(1-diphenylphosphanyl-3-oxo-3-phenylpropyl)-5-methoxyphenyl]-1-phenylpropan-1-one?
The canonical SMILES for 3-diphenylphosphanyl-3-[3-(1-diphenylphosphanyl-3-oxo-3-phenylpropyl)-5-methoxyphenyl]-1-phenylpropan-1-one is COc1cc(C(CC(=O)c2ccccc2)P(c2ccccc2)c2ccccc2)cc(C(CC(=O)c2ccccc2)P(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-diphenylphosphanyl-3-[3-(1-diphenylphosphanyl-3-oxo-3-phenylpropyl)-5-methoxyphenyl]-1-phenylpropan-1-one?
The InChIKey is PHCXNEMCUGNEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42O3P2/c1-52-41-33-39(48(35-46(50)37-20-8-2-9-21-37)53(42-24-12-4-13-25-42)43-26-14-5-15-27-43)32-40(34-41)49(36-47(51)38-22-10-3-11-23-38)54(44-28-16-6-17-29-44)45-30-18-7-19-31-45/h2-34,48-49H,35-36H2,1H3.
What are the key properties of 3-diphenylphosphanyl-3-[3-(1-diphenylphosphanyl-3-oxo-3-phenylpropyl)-5-methoxyphenyl]-1-phenylpropan-1-one?
3-diphenylphosphanyl-3-[3-(1-diphenylphosphanyl-3-oxo-3-phenylpropyl)-5-methoxyphenyl]-1-phenylpropan-1-one has a molecular weight of 740.82 g/mol, XLogP of 10.59, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenylphosphanyl-3-[3-(1-diphenylphosphanyl-3-oxo-3-phenylpropyl)-5-methoxyphenyl]-1-phenylpropan-1-one is sourced from PubChem (CID 122372697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).