dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride

C39H50ClO2PPd-4 — CID 172894343

About dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride

dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride (PubChem CID 172894343) has the molecular formula C39H50ClO2PPd-4 and a molecular weight of 723.67 g/mol. Its IUPAC name is dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride.

Molecular Properties

• Compound Name: dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride
• PubChem CID: 172894343
• Molecular Formula: C39H50ClO2PPd-4
• Molecular Weight: 723.67 g/mol
• Exact Mass: 722.23
• IUPAC Name: dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride
• SMILES: CC(C)Oc1cccc(OC(C)C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.[Cl-].[H]/[C-]=[C-]/[CH-]c1ccccc1.[Pd]
• InChI: InChI=1S/C30H43O2P.C9H7.ClH.Pd/c1-22(2)31-27-19-13-20-28(32-23(3)4)30(27)26-18-11-12-21-29(26)33(24-14-7-5-8-15-24)25-16-9-6-10-17-25;1-2-6-9-7-4-3-5-8-9;;/h11-13,18-25H,5-10,14-17H2,1-4H3;1,3-8H;1H;/q;-3;;/p-1
• InChIKey: SDUUUWUSKYUWHE-UHFFFAOYSA-M
• XLogP: 7.73
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.67
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride?

The IUPAC name of dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride (CID 172894343) is dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride.

What is the SMILES notation for dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride?

The canonical SMILES for dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride is CC(C)Oc1cccc(OC(C)C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.[Cl-].[H]/[C-]=[C-]/[CH-]c1ccccc1.[Pd].

What is the InChIKey of dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride?

The InChIKey is SDUUUWUSKYUWHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H43O2P.C9H7.ClH.Pd/c1-22(2)31-27-19-13-20-28(32-23(3)4)30(27)26-18-11-12-21-29(26)33(24-14-7-5-8-15-24)25-16-9-6-10-17-25;1-2-6-9-7-4-3-5-8-9;;/h11-13,18-25H,5-10,14-17H2,1-4H3;1,3-8H;1H;/q;-3;;/p-1.

What are the key properties of dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride?

dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride has a molecular weight of 723.67 g/mol, XLogP of 7.73, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride is sourced from PubChem (CID 172894343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).