dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);diacetate

C37H55O4PPd — CID 86647063

IUPACdicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.[Pd+2]
InChIInChI=1S/C33H49P.2C2H4O2.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;2*1-2(3)4;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;2*1H3,(H,3,4);/q;;;+2/p-2
InChIKeyPBCGCJIAUCBYAZ-UHFFFAOYSA-L
MW701.24 g/mol
LogP8.01
Rot. Bonds7

About dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);diacetate

dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);diacetate (PubChem CID 86647063) has the molecular formula C37H55O4PPd and a molecular weight of 701.24 g/mol. Its IUPAC name is dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);diacetate.

Molecular Properties

Compound Namedicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);diacetate
PubChem CID86647063
Molecular FormulaC37H55O4PPd
Molecular Weight701.24 g/mol
Exact Mass700.29
IUPAC Namedicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.[Pd+2]
InChIInChI=1S/C33H49P.2C2H4O2.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;2*1-2(3)4;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;2*1H3,(H,3,4);/q;;;+2/p-2
InChIKeyPBCGCJIAUCBYAZ-UHFFFAOYSA-L
XLogP8.01
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.24
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);diacetate?
The IUPAC name of dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);diacetate (CID 86647063) is dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);diacetate.
What is the SMILES notation for dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);diacetate?
The canonical SMILES for dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);diacetate is CC(=O)[O-].CC(=O)[O-].CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.[Pd+2].
What is the InChIKey of dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);diacetate?
The InChIKey is PBCGCJIAUCBYAZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H49P.2C2H4O2.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;2*1-2(3)4;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;2*1H3,(H,3,4);/q;;;+2/p-2.
What are the key properties of dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);diacetate?
dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);diacetate has a molecular weight of 701.24 g/mol, XLogP of 8.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);diacetate is sourced from PubChem (CID 86647063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).