[2-but-2-enyl-3-chloro-6-(2,6-dimethoxyphenyl)phenyl]-dicyclohexylphosphane;palladium(2+)

C30H40ClO2PPd+2 — CID 175702479

IUPAC[2-but-2-enyl-3-chloro-6-(2,6-dimethoxyphenyl)phenyl]-dicyclohexylphosphane;palladium(2+)
SMILESCC=CCc1c(Cl)ccc(-c2c(OC)cccc2OC)c1P(C1CCCCC1)C1CCCCC1.[Pd+2]
InChIInChI=1S/C30H40ClO2P.Pd/c1-4-5-17-24-26(31)21-20-25(29-27(32-2)18-12-19-28(29)33-3)30(24)34(22-13-8-6-9-14-22)23-15-10-7-11-16-23;/h4-5,12,18-23H,6-11,13-17H2,1-3H3;/q;+2
InChIKeyWJHHELBBDYMJFQ-UHFFFAOYSA-N
MW605.50 g/mol
LogP8.91
Rot. Bonds8

About [2-but-2-enyl-3-chloro-6-(2,6-dimethoxyphenyl)phenyl]-dicyclohexylphosphane;palladium(2+)

[2-but-2-enyl-3-chloro-6-(2,6-dimethoxyphenyl)phenyl]-dicyclohexylphosphane;palladium(2+) (PubChem CID 175702479) has the molecular formula C30H40ClO2PPd+2 and a molecular weight of 605.50 g/mol. Its IUPAC name is [2-but-2-enyl-3-chloro-6-(2,6-dimethoxyphenyl)phenyl]-dicyclohexylphosphane;palladium(2+).

Molecular Properties

Compound Name[2-but-2-enyl-3-chloro-6-(2,6-dimethoxyphenyl)phenyl]-dicyclohexylphosphane;palladium(2+)
PubChem CID175702479
Molecular FormulaC30H40ClO2PPd+2
Molecular Weight605.50 g/mol
Exact Mass604.15
IUPAC Name[2-but-2-enyl-3-chloro-6-(2,6-dimethoxyphenyl)phenyl]-dicyclohexylphosphane;palladium(2+)
SMILESCC=CCc1c(Cl)ccc(-c2c(OC)cccc2OC)c1P(C1CCCCC1)C1CCCCC1.[Pd+2]
InChIInChI=1S/C30H40ClO2P.Pd/c1-4-5-17-24-26(31)21-20-25(29-27(32-2)18-12-19-28(29)33-3)30(24)34(22-13-8-6-9-14-22)23-15-10-7-11-16-23;/h4-5,12,18-23H,6-11,13-17H2,1-3H3;/q;+2
InChIKeyWJHHELBBDYMJFQ-UHFFFAOYSA-N
XLogP8.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.50
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-but-2-enyl-3-chloro-6-(2,6-dimethoxyphenyl)phenyl]-dicyclohexylphosphane;palladium(2+)?
The IUPAC name of [2-but-2-enyl-3-chloro-6-(2,6-dimethoxyphenyl)phenyl]-dicyclohexylphosphane;palladium(2+) (CID 175702479) is [2-but-2-enyl-3-chloro-6-(2,6-dimethoxyphenyl)phenyl]-dicyclohexylphosphane;palladium(2+).
What is the SMILES notation for [2-but-2-enyl-3-chloro-6-(2,6-dimethoxyphenyl)phenyl]-dicyclohexylphosphane;palladium(2+)?
The canonical SMILES for [2-but-2-enyl-3-chloro-6-(2,6-dimethoxyphenyl)phenyl]-dicyclohexylphosphane;palladium(2+) is CC=CCc1c(Cl)ccc(-c2c(OC)cccc2OC)c1P(C1CCCCC1)C1CCCCC1.[Pd+2].
What is the InChIKey of [2-but-2-enyl-3-chloro-6-(2,6-dimethoxyphenyl)phenyl]-dicyclohexylphosphane;palladium(2+)?
The InChIKey is WJHHELBBDYMJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClO2P.Pd/c1-4-5-17-24-26(31)21-20-25(29-27(32-2)18-12-19-28(29)33-3)30(24)34(22-13-8-6-9-14-22)23-15-10-7-11-16-23;/h4-5,12,18-23H,6-11,13-17H2,1-3H3;/q;+2.
What are the key properties of [2-but-2-enyl-3-chloro-6-(2,6-dimethoxyphenyl)phenyl]-dicyclohexylphosphane;palladium(2+)?
[2-but-2-enyl-3-chloro-6-(2,6-dimethoxyphenyl)phenyl]-dicyclohexylphosphane;palladium(2+) has a molecular weight of 605.50 g/mol, XLogP of 8.91, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-but-2-enyl-3-chloro-6-(2,6-dimethoxyphenyl)phenyl]-dicyclohexylphosphane;palladium(2+) is sourced from PubChem (CID 175702479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).