acetic acid;bis(2-(6-methyl-2-pyridinyl)-1,1-diphenylethanolate);palladium(2+)

C44H44N2O6Pd — CID 66575146

IUPACacetic acid;bis(2-(6-methyl-2-pyridinyl)-1,1-diphenylethanolate);palladium(2+)
SMILESCC(=O)O.CC(=O)O.Cc1cccc(CC([O-])(c2ccccc2)c2ccccc2)n1.Cc1cccc(CC([O-])(c2ccccc2)c2ccccc2)n1.[Pd+2]
InChIInChI=1S/2C20H18NO.2C2H4O2.Pd/c2*1-16-9-8-14-19(21-16)15-20(22,17-10-4-2-5-11-17)18-12-6-3-7-13-18;2*1-2(3)4;/h2*2-14H,15H2,1H3;2*1H3,(H,3,4);/q2*-1;;;+2
InChIKeyDPTNGWXZMHEQBW-UHFFFAOYSA-N
MW803.26 g/mol
LogP6.65
Rot. Bonds8

About acetic acid;bis(2-(6-methyl-2-pyridinyl)-1,1-diphenylethanolate);palladium(2+)

acetic acid;bis(2-(6-methyl-2-pyridinyl)-1,1-diphenylethanolate);palladium(2+) (PubChem CID 66575146) has the molecular formula C44H44N2O6Pd and a molecular weight of 803.26 g/mol. Its IUPAC name is acetic acid;bis(2-(6-methyl-2-pyridinyl)-1,1-diphenylethanolate);palladium(2+).

Molecular Properties

Compound Nameacetic acid;bis(2-(6-methyl-2-pyridinyl)-1,1-diphenylethanolate);palladium(2+)
PubChem CID66575146
Molecular FormulaC44H44N2O6Pd
Molecular Weight803.26 g/mol
Exact Mass802.22
IUPAC Nameacetic acid;bis(2-(6-methyl-2-pyridinyl)-1,1-diphenylethanolate);palladium(2+)
SMILESCC(=O)O.CC(=O)O.Cc1cccc(CC([O-])(c2ccccc2)c2ccccc2)n1.Cc1cccc(CC([O-])(c2ccccc2)c2ccccc2)n1.[Pd+2]
InChIInChI=1S/2C20H18NO.2C2H4O2.Pd/c2*1-16-9-8-14-19(21-16)15-20(22,17-10-4-2-5-11-17)18-12-6-3-7-13-18;2*1-2(3)4;/h2*2-14H,15H2,1H3;2*1H3,(H,3,4);/q2*-1;;;+2
InChIKeyDPTNGWXZMHEQBW-UHFFFAOYSA-N
XLogP6.65
TPSA146.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.26
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(2-(6-methyl-2-pyridinyl)-1,1-diphenylethanolate);palladium(2+)?
The IUPAC name of acetic acid;bis(2-(6-methyl-2-pyridinyl)-1,1-diphenylethanolate);palladium(2+) (CID 66575146) is acetic acid;bis(2-(6-methyl-2-pyridinyl)-1,1-diphenylethanolate);palladium(2+).
What is the SMILES notation for acetic acid;bis(2-(6-methyl-2-pyridinyl)-1,1-diphenylethanolate);palladium(2+)?
The canonical SMILES for acetic acid;bis(2-(6-methyl-2-pyridinyl)-1,1-diphenylethanolate);palladium(2+) is CC(=O)O.CC(=O)O.Cc1cccc(CC([O-])(c2ccccc2)c2ccccc2)n1.Cc1cccc(CC([O-])(c2ccccc2)c2ccccc2)n1.[Pd+2].
What is the InChIKey of acetic acid;bis(2-(6-methyl-2-pyridinyl)-1,1-diphenylethanolate);palladium(2+)?
The InChIKey is DPTNGWXZMHEQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18NO.2C2H4O2.Pd/c2*1-16-9-8-14-19(21-16)15-20(22,17-10-4-2-5-11-17)18-12-6-3-7-13-18;2*1-2(3)4;/h2*2-14H,15H2,1H3;2*1H3,(H,3,4);/q2*-1;;;+2.
What are the key properties of acetic acid;bis(2-(6-methyl-2-pyridinyl)-1,1-diphenylethanolate);palladium(2+)?
acetic acid;bis(2-(6-methyl-2-pyridinyl)-1,1-diphenylethanolate);palladium(2+) has a molecular weight of 803.26 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bis(2-(6-methyl-2-pyridinyl)-1,1-diphenylethanolate);palladium(2+) is sourced from PubChem (CID 66575146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).