bis(ethyl(diphenyl)phosphane);methylbenzene;palladium;(E)-1-phenylprop-1-en-1-ol

C44H47OP2Pd- — CID 134933334

IUPACbis(ethyl(diphenyl)phosphane);methylbenzene;palladium;(E)-1-phenylprop-1-en-1-ol
SMILESC/C=C(/O)c1ccccc1.CCP(c1ccccc1)c1ccccc1.CCP(c1ccccc1)c1ccccc1.Cc1cc[c-]cc1.[Pd]
InChIInChI=1S/2C14H15P.C9H10O.C7H7.Pd/c2*1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-2-9(10)8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;/h2*3-12H,2H2,1H3;2-7,10H,1H3;3-6H,1H3;/q;;;-1;/b;;9-2+;;
InChIKeyIUPBTAQFKYZARW-PCELWVKQSA-N
MW760.23 g/mol
LogP10.68
Rot. Bonds7

About bis(ethyl(diphenyl)phosphane);methylbenzene;palladium;(E)-1-phenylprop-1-en-1-ol

bis(ethyl(diphenyl)phosphane);methylbenzene;palladium;(E)-1-phenylprop-1-en-1-ol (PubChem CID 134933334) has the molecular formula C44H47OP2Pd- and a molecular weight of 760.23 g/mol. Its IUPAC name is bis(ethyl(diphenyl)phosphane);methylbenzene;palladium;(E)-1-phenylprop-1-en-1-ol.

Molecular Properties

Compound Namebis(ethyl(diphenyl)phosphane);methylbenzene;palladium;(E)-1-phenylprop-1-en-1-ol
PubChem CID134933334
Molecular FormulaC44H47OP2Pd-
Molecular Weight760.23 g/mol
Exact Mass759.21
IUPAC Namebis(ethyl(diphenyl)phosphane);methylbenzene;palladium;(E)-1-phenylprop-1-en-1-ol
SMILESC/C=C(/O)c1ccccc1.CCP(c1ccccc1)c1ccccc1.CCP(c1ccccc1)c1ccccc1.Cc1cc[c-]cc1.[Pd]
InChIInChI=1S/2C14H15P.C9H10O.C7H7.Pd/c2*1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-2-9(10)8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;/h2*3-12H,2H2,1H3;2-7,10H,1H3;3-6H,1H3;/q;;;-1;/b;;9-2+;;
InChIKeyIUPBTAQFKYZARW-PCELWVKQSA-N
XLogP10.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.23
LogP ≤ 510.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(ethyl(diphenyl)phosphane);methylbenzene;1-(4-methylphenyl)ethenol;palladium
CID 134933333
2-diphenylphosphanylethyl(diphenyl)phosphane;iodopalladium(1+);methylbenzene
CID 15351395
ethyl(diphenyl)phosphane;trichlororuthenium
CID 159343437
1-(4-methylphenyl)prop-1-en-1-ol
CID 67275749
ethyl-phenyl-(4-phenylphenyl)phosphane
CID 21301209
ethyl(diphenyl)phosphane;methyl(diphenyl)phosphane
CID 158097838
methanol;methylbenzene;titanium
CID 141397968
acetic acid;methylbenzene;tungsten(2+)
CID 140735464
methylbenzene;zirconium
CID 154186584
methylbenzene;yttrium(3+)
CID 22952606
benzene;carbanide;toluene;tungsten(2+)
CID 143728683
gold(1+);methylbenzene;triphenylphosphanium
CID 127264320

Frequently Asked Questions

What is the IUPAC name of bis(ethyl(diphenyl)phosphane);methylbenzene;palladium;(E)-1-phenylprop-1-en-1-ol?
The IUPAC name of bis(ethyl(diphenyl)phosphane);methylbenzene;palladium;(E)-1-phenylprop-1-en-1-ol (CID 134933334) is bis(ethyl(diphenyl)phosphane);methylbenzene;palladium;(E)-1-phenylprop-1-en-1-ol.
What is the SMILES notation for bis(ethyl(diphenyl)phosphane);methylbenzene;palladium;(E)-1-phenylprop-1-en-1-ol?
The canonical SMILES for bis(ethyl(diphenyl)phosphane);methylbenzene;palladium;(E)-1-phenylprop-1-en-1-ol is C/C=C(/O)c1ccccc1.CCP(c1ccccc1)c1ccccc1.CCP(c1ccccc1)c1ccccc1.Cc1cc[c-]cc1.[Pd].
What is the InChIKey of bis(ethyl(diphenyl)phosphane);methylbenzene;palladium;(E)-1-phenylprop-1-en-1-ol?
The InChIKey is IUPBTAQFKYZARW-PCELWVKQSA-N. The full InChI is InChI=1S/2C14H15P.C9H10O.C7H7.Pd/c2*1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-2-9(10)8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;/h2*3-12H,2H2,1H3;2-7,10H,1H3;3-6H,1H3;/q;;;-1;/b;;9-2+;;.
What are the key properties of bis(ethyl(diphenyl)phosphane);methylbenzene;palladium;(E)-1-phenylprop-1-en-1-ol?
bis(ethyl(diphenyl)phosphane);methylbenzene;palladium;(E)-1-phenylprop-1-en-1-ol has a molecular weight of 760.23 g/mol, XLogP of 10.68, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl(diphenyl)phosphane);methylbenzene;palladium;(E)-1-phenylprop-1-en-1-ol is sourced from PubChem (CID 134933334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).