bis(1-adamantyl)-benzylphosphane;palladium

C27H37PPd — CID 87886000

IUPACbis(1-adamantyl)-benzylphosphane;palladium
SMILES[Pd].c1ccc(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H37P.Pd/c1-2-4-19(5-3-1)18-28(26-12-20-6-21(13-26)8-22(7-20)14-26)27-15-23-9-24(16-27)11-25(10-23)17-27;/h1-5,20-25H,6-18H2;
InChIKeyXMCZLBXFLQGCAB-UHFFFAOYSA-N
MW498.99 g/mol
LogP7.60
Rot. Bonds4

About bis(1-adamantyl)-benzylphosphane;palladium

bis(1-adamantyl)-benzylphosphane;palladium (PubChem CID 87886000) has the molecular formula C27H37PPd and a molecular weight of 498.99 g/mol. Its IUPAC name is bis(1-adamantyl)-benzylphosphane;palladium.

Molecular Properties

Compound Namebis(1-adamantyl)-benzylphosphane;palladium
PubChem CID87886000
Molecular FormulaC27H37PPd
Molecular Weight498.99 g/mol
Exact Mass498.17
IUPAC Namebis(1-adamantyl)-benzylphosphane;palladium
SMILES[Pd].c1ccc(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H37P.Pd/c1-2-4-19(5-3-1)18-28(26-12-20-6-21(13-26)8-22(7-20)14-26)27-15-23-9-24(16-27)11-25(10-23)17-27;/h1-5,20-25H,6-18H2;
InChIKeyXMCZLBXFLQGCAB-UHFFFAOYSA-N
XLogP7.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.99
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl)-benzylphosphane;palladium?
The IUPAC name of bis(1-adamantyl)-benzylphosphane;palladium (CID 87886000) is bis(1-adamantyl)-benzylphosphane;palladium.
What is the SMILES notation for bis(1-adamantyl)-benzylphosphane;palladium?
The canonical SMILES for bis(1-adamantyl)-benzylphosphane;palladium is [Pd].c1ccc(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of bis(1-adamantyl)-benzylphosphane;palladium?
The InChIKey is XMCZLBXFLQGCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37P.Pd/c1-2-4-19(5-3-1)18-28(26-12-20-6-21(13-26)8-22(7-20)14-26)27-15-23-9-24(16-27)11-25(10-23)17-27;/h1-5,20-25H,6-18H2;.
What are the key properties of bis(1-adamantyl)-benzylphosphane;palladium?
bis(1-adamantyl)-benzylphosphane;palladium has a molecular weight of 498.99 g/mol, XLogP of 7.60, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl)-benzylphosphane;palladium is sourced from PubChem (CID 87886000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).