bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(2-pyridin-2-ylpyridine)

C32H28N4O8Pd2 — CID 139059067

IUPACbis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(2-pyridin-2-ylpyridine)
SMILESO=C([O-])C1(C(=O)[O-])CCC1.O=C([O-])C1(C(=O)[O-])CCC1.[Pd+2].[Pd+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.2C6H8O4.2Pd/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*7-4(8)6(5(9)10)2-1-3-6;;/h2*1-8H;2*1-3H2,(H,7,8)(H,9,10);;/q;;;;2*+2/p-4
InChIKeyYXLFHDDJQHISEA-UHFFFAOYSA-J
MW809.44 g/mol
LogP-0.40
Rot. Bonds6

About bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(2-pyridin-2-ylpyridine)

bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(2-pyridin-2-ylpyridine) (PubChem CID 139059067) has the molecular formula C32H28N4O8Pd2 and a molecular weight of 809.44 g/mol. Its IUPAC name is bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(2-pyridin-2-ylpyridine).

Molecular Properties

Compound Namebis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(2-pyridin-2-ylpyridine)
PubChem CID139059067
Molecular FormulaC32H28N4O8Pd2
Molecular Weight809.44 g/mol
Exact Mass808.00
IUPAC Namebis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(2-pyridin-2-ylpyridine)
SMILESO=C([O-])C1(C(=O)[O-])CCC1.O=C([O-])C1(C(=O)[O-])CCC1.[Pd+2].[Pd+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.2C6H8O4.2Pd/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*7-4(8)6(5(9)10)2-1-3-6;;/h2*1-8H;2*1-3H2,(H,7,8)(H,9,10);;/q;;;;2*+2/p-4
InChIKeyYXLFHDDJQHISEA-UHFFFAOYSA-J
XLogP-0.40
TPSA212.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.44
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1,1-cyclobutanedicarboxylato-kappa^2^O,O') (1,10-phenanthroline-kappa^2^N,N')palladium(II) dihydrate
CID 139059069
(Cyclobutane-1,1-dicarboxylato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')platinum(II) dihydrate
CID 139085594
Dicopper;bis(2,2-dihydroxypropanedioate);bis(2-pyridin-2-ylpyridine)
CID 139128777
Chromium(2+);bis(2-pyridin-2-ylpyridine);diacetate
CID 139139374
Cobalt(3+);tris(nonanedioate);tetrakis(oxygen(2-));tris(2-pyridin-2-ylpyridine);uranium
CID 139143538
Nickel(3+);tris(nonanedioate);tetrakis(oxygen(2-));tris(2-pyridin-2-ylpyridine);uranium
CID 139143539
Bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));triacetate;hydroxide
CID 139155088
Trizinc;bis(2-pyridin-2-ylpyridine);hexaacetate
CID 139178112
mu-aqua-mu-hydroxo-mu-acetato-kappa2-O1,O2-bis(5,5'-dimethyl-2,2'-bipyridyl) dicopper(II) perchlorate
CID 139197162
Bis(2,2'-bipyridine)di-mu~3~-hydroxido-hexakis(mu-2-propylpentanoato)bis(2-propylpentanoato)pentazinc(II)
CID 168308291
Dioxidanium;bis(cyclohexane-1,4-dicarboxylate);bis(manganese(2+));bis(2-pyridin-2-ylpyridine)
CID 168349798
Dioxidanium;dizinc;bis(cyclohexane-1,4-dicarboxylate);bis(2-pyridin-2-ylpyridine);dihydrate
CID 168349799

Frequently Asked Questions

What is the IUPAC name of bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(2-pyridin-2-ylpyridine)?
The IUPAC name of bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(2-pyridin-2-ylpyridine) (CID 139059067) is bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(2-pyridin-2-ylpyridine).
What is the SMILES notation for bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(2-pyridin-2-ylpyridine)?
The canonical SMILES for bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(2-pyridin-2-ylpyridine) is O=C([O-])C1(C(=O)[O-])CCC1.O=C([O-])C1(C(=O)[O-])CCC1.[Pd+2].[Pd+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(2-pyridin-2-ylpyridine)?
The InChIKey is YXLFHDDJQHISEA-UHFFFAOYSA-J. The full InChI is InChI=1S/2C10H8N2.2C6H8O4.2Pd/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*7-4(8)6(5(9)10)2-1-3-6;;/h2*1-8H;2*1-3H2,(H,7,8)(H,9,10);;/q;;;;2*+2/p-4.
What are the key properties of bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(2-pyridin-2-ylpyridine)?
bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(2-pyridin-2-ylpyridine) has a molecular weight of 809.44 g/mol, XLogP of -0.40, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(2-pyridin-2-ylpyridine) is sourced from PubChem (CID 139059067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).