[(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane;palladium(2+);prop-1-ene;perchlorate

C31H33ClO4P2Pd — CID 71310019

IUPAC[(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane;palladium(2+);prop-1-ene;perchlorate
SMILESC=C[CH2-].C[C@@H]([C@H](C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].[Pd+2]
InChIInChI=1S/C28H28P2.C3H5.ClHO4.Pd/c1-23(29(25-15-7-3-8-16-25)26-17-9-4-10-18-26)24(2)30(27-19-11-5-12-20-27)28-21-13-6-14-22-28;1-3-2;2-1(3,4)5;/h3-24H,1-2H3;3H,1-2H2;(H,2,3,4,5);/q;-1;;+2/p-1/t23-,24-;;;/m0.../s1
InChIKeyQJPJCJOUDRLJQU-HFYJLKHYSA-M
MW673.42 g/mol
LogP2.28
Rot. Bonds7

About [(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane;palladium(2+);prop-1-ene;perchlorate

[(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane;palladium(2+);prop-1-ene;perchlorate (PubChem CID 71310019) has the molecular formula C31H33ClO4P2Pd and a molecular weight of 673.42 g/mol. Its IUPAC name is [(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane;palladium(2+);prop-1-ene;perchlorate.

Molecular Properties

Compound Name[(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane;palladium(2+);prop-1-ene;perchlorate
PubChem CID71310019
Molecular FormulaC31H33ClO4P2Pd
Molecular Weight673.42 g/mol
Exact Mass672.06
IUPAC Name[(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane;palladium(2+);prop-1-ene;perchlorate
SMILESC=C[CH2-].C[C@@H]([C@H](C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].[Pd+2]
InChIInChI=1S/C28H28P2.C3H5.ClHO4.Pd/c1-23(29(25-15-7-3-8-16-25)26-17-9-4-10-18-26)24(2)30(27-19-11-5-12-20-27)28-21-13-6-14-22-28;1-3-2;2-1(3,4)5;/h3-24H,1-2H3;3H,1-2H2;(H,2,3,4,5);/q;-1;;+2/p-1/t23-,24-;;;/m0.../s1
InChIKeyQJPJCJOUDRLJQU-HFYJLKHYSA-M
XLogP2.28
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane;palladium(2+);prop-1-ene;perchlorate?
The IUPAC name of [(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane;palladium(2+);prop-1-ene;perchlorate (CID 71310019) is [(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane;palladium(2+);prop-1-ene;perchlorate.
What is the SMILES notation for [(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane;palladium(2+);prop-1-ene;perchlorate?
The canonical SMILES for [(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane;palladium(2+);prop-1-ene;perchlorate is C=C[CH2-].C[C@@H]([C@H](C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].[Pd+2].
What is the InChIKey of [(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane;palladium(2+);prop-1-ene;perchlorate?
The InChIKey is QJPJCJOUDRLJQU-HFYJLKHYSA-M. The full InChI is InChI=1S/C28H28P2.C3H5.ClHO4.Pd/c1-23(29(25-15-7-3-8-16-25)26-17-9-4-10-18-26)24(2)30(27-19-11-5-12-20-27)28-21-13-6-14-22-28;1-3-2;2-1(3,4)5;/h3-24H,1-2H3;3H,1-2H2;(H,2,3,4,5);/q;-1;;+2/p-1/t23-,24-;;;/m0.../s1.
What are the key properties of [(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane;palladium(2+);prop-1-ene;perchlorate?
[(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane;palladium(2+);prop-1-ene;perchlorate has a molecular weight of 673.42 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane;palladium(2+);prop-1-ene;perchlorate is sourced from PubChem (CID 71310019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).