1,3-bis(diphenylphosphanyl)propyl acetate;palladium

C29H28O2P2Pd — CID 87696475

IUPAC1,3-bis(diphenylphosphanyl)propyl acetate;palladium
SMILESCC(=O)OC(CCP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.[Pd]
InChIInChI=1S/C29H28O2P2.Pd/c1-24(30)31-29(33(27-18-10-4-11-19-27)28-20-12-5-13-21-28)22-23-32(25-14-6-2-7-15-25)26-16-8-3-9-17-26;/h2-21,29H,22-23H2,1H3;
InChIKeyMOIMHSQBFSNEQU-UHFFFAOYSA-N
MW576.91 g/mol
LogP5.53
Rot. Bonds9

About 1,3-bis(diphenylphosphanyl)propyl acetate;palladium

1,3-bis(diphenylphosphanyl)propyl acetate;palladium (PubChem CID 87696475) has the molecular formula C29H28O2P2Pd and a molecular weight of 576.91 g/mol. Its IUPAC name is 1,3-bis(diphenylphosphanyl)propyl acetate;palladium.

Molecular Properties

Compound Name1,3-bis(diphenylphosphanyl)propyl acetate;palladium
PubChem CID87696475
Molecular FormulaC29H28O2P2Pd
Molecular Weight576.91 g/mol
Exact Mass576.06
IUPAC Name1,3-bis(diphenylphosphanyl)propyl acetate;palladium
SMILESCC(=O)OC(CCP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.[Pd]
InChIInChI=1S/C29H28O2P2.Pd/c1-24(30)31-29(33(27-18-10-4-11-19-27)28-20-12-5-13-21-28)22-23-32(25-14-6-2-7-15-25)26-16-8-3-9-17-26;/h2-21,29H,22-23H2,1H3;
InChIKeyMOIMHSQBFSNEQU-UHFFFAOYSA-N
XLogP5.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.91
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(diphenylphosphanyl)propyl-diphenylphosphane
CID 140514716
3-diphenylphosphanylpropyl acetate
CID 57133096
(3-diphenylphosphanyl-1-phenylpropyl)-diphenylphosphane
CID 141367967
2-diphenylphosphanylethyl-(2-methoxy-2-oxoethyl)-diphenylphosphanium
CID 102474793
2-diphenylphosphanylethyl(diphenyl)phosphane;palladium;bis(2,2,2-trifluoroacetic acid)
CID 134991896
3-methylbutoxy(diphenyl)phosphane;3-methylbutyl(diphenyl)phosphane
CID 175546596
1-methoxybutyl(diphenyl)phosphane
CID 126564219
1-diphenylphosphanylethyl propanoate
CID 150036156
copper;2-diphenylphosphanylethyl(diphenyl)phosphane
CID 172691884
bis(2-diphenylphosphanylacetic acid);nickel
CID 156635270
N,N,N',N'-tetrakis(2-diphenylphosphanylethyl)-2-methylpropanediamide
CID 59163442
propan-2-one;triphenylphosphane;hydrate
CID 118484852

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(diphenylphosphanyl)propyl acetate;palladium?
The IUPAC name of 1,3-bis(diphenylphosphanyl)propyl acetate;palladium (CID 87696475) is 1,3-bis(diphenylphosphanyl)propyl acetate;palladium.
What is the SMILES notation for 1,3-bis(diphenylphosphanyl)propyl acetate;palladium?
The canonical SMILES for 1,3-bis(diphenylphosphanyl)propyl acetate;palladium is CC(=O)OC(CCP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.[Pd].
What is the InChIKey of 1,3-bis(diphenylphosphanyl)propyl acetate;palladium?
The InChIKey is MOIMHSQBFSNEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O2P2.Pd/c1-24(30)31-29(33(27-18-10-4-11-19-27)28-20-12-5-13-21-28)22-23-32(25-14-6-2-7-15-25)26-16-8-3-9-17-26;/h2-21,29H,22-23H2,1H3;.
What are the key properties of 1,3-bis(diphenylphosphanyl)propyl acetate;palladium?
1,3-bis(diphenylphosphanyl)propyl acetate;palladium has a molecular weight of 576.91 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(diphenylphosphanyl)propyl acetate;palladium is sourced from PubChem (CID 87696475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).