CID 117064864

C31H33ClO4P2Pd- — CID 117064864

IUPAC—
SMILESC[C@@H]([C@H](C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.[CH2]C=C.[O-][Cl+3]([O-])([O-])[O-].[Pd]
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);/p-1/t23-,24-;;;/m0.../s1
InChIKeyXRWUOARMQIQNNJ-HFYJLKHYSA-M
MW673.42 g/mol
LogP2.28
Rot. Bonds7

About CID 117064864

CID 117064864 (PubChem CID 117064864) has the molecular formula C31H33ClO4P2Pd- and a molecular weight of 673.42 g/mol.

Molecular Properties

Compound NameCID 117064864
PubChem CID117064864
Molecular FormulaC31H33ClO4P2Pd-
Molecular Weight673.42 g/mol
Exact Mass672.06
IUPAC Name—
SMILESC[C@@H]([C@H](C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.[CH2]C=C.[O-][Cl+3]([O-])([O-])[O-].[Pd]
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);/p-1/t23-,24-;;;/m0.../s1
InChIKeyXRWUOARMQIQNNJ-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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 117064864?
The IUPAC name of CID 117064864 (CID 117064864) is not available.
What is the SMILES notation for CID 117064864?
The canonical SMILES for CID 117064864 is C[C@@H]([C@H](C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.[CH2]C=C.[O-][Cl+3]([O-])([O-])[O-].[Pd].
What is the InChIKey of CID 117064864?
The InChIKey is XRWUOARMQIQNNJ-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);/p-1/t23-,24-;;;/m0.../s1.
What are the key properties of CID 117064864?
CID 117064864 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 CID 117064864 is sourced from PubChem (CID 117064864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).