but-2-enyl-dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanium;palladium(2+)

C34H50O2PPd+3 — CID 175965117

IUPACbut-2-enyl-dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanium;palladium(2+)
SMILESCC=CC[P+](c1ccccc1-c1c(OC(C)C)cccc1OC(C)C)(C1CCCCC1)C1CCCCC1.[Pd+2]
InChIInChI=1S/C34H50O2P.Pd/c1-6-7-25-37(28-17-10-8-11-18-28,29-19-12-9-13-20-29)33-24-15-14-21-30(33)34-31(35-26(2)3)22-16-23-32(34)36-27(4)5;/h6-7,14-16,21-24,26-29H,8-13,17-20,25H2,1-5H3;/q+1;+2
InChIKeyMJOZPVCGUQRZNH-UHFFFAOYSA-N
MW628.17 g/mol
LogP9.81
Rot. Bonds10

About but-2-enyl-dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanium;palladium(2+)

but-2-enyl-dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanium;palladium(2+) (PubChem CID 175965117) has the molecular formula C34H50O2PPd+3 and a molecular weight of 628.17 g/mol. Its IUPAC name is but-2-enyl-dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanium;palladium(2+).

Molecular Properties

Compound Namebut-2-enyl-dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanium;palladium(2+)
PubChem CID175965117
Molecular FormulaC34H50O2PPd+3
Molecular Weight628.17 g/mol
Exact Mass627.26
IUPAC Namebut-2-enyl-dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanium;palladium(2+)
SMILESCC=CC[P+](c1ccccc1-c1c(OC(C)C)cccc1OC(C)C)(C1CCCCC1)C1CCCCC1.[Pd+2]
InChIInChI=1S/C34H50O2P.Pd/c1-6-7-25-37(28-17-10-8-11-18-28,29-19-12-9-13-20-29)33-24-15-14-21-30(33)34-31(35-26(2)3)22-16-23-32(34)36-27(4)5;/h6-7,14-16,21-24,26-29H,8-13,17-20,25H2,1-5H3;/q+1;+2
InChIKeyMJOZPVCGUQRZNH-UHFFFAOYSA-N
XLogP9.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.17
LogP ≤ 59.81
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 but-2-enyl-dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanium;palladium(2+)?
The IUPAC name of but-2-enyl-dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanium;palladium(2+) (CID 175965117) is but-2-enyl-dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanium;palladium(2+).
What is the SMILES notation for but-2-enyl-dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanium;palladium(2+)?
The canonical SMILES for but-2-enyl-dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanium;palladium(2+) is CC=CC[P+](c1ccccc1-c1c(OC(C)C)cccc1OC(C)C)(C1CCCCC1)C1CCCCC1.[Pd+2].
What is the InChIKey of but-2-enyl-dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanium;palladium(2+)?
The InChIKey is MJOZPVCGUQRZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O2P.Pd/c1-6-7-25-37(28-17-10-8-11-18-28,29-19-12-9-13-20-29)33-24-15-14-21-30(33)34-31(35-26(2)3)22-16-23-32(34)36-27(4)5;/h6-7,14-16,21-24,26-29H,8-13,17-20,25H2,1-5H3;/q+1;+2.
What are the key properties of but-2-enyl-dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanium;palladium(2+)?
but-2-enyl-dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanium;palladium(2+) has a molecular weight of 628.17 g/mol, XLogP of 9.81, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl-dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanium;palladium(2+) is sourced from PubChem (CID 175965117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).