bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(1,10-phenanthroline);tetrahydrate

C36H36N4O12Pd2 — CID 139059069

IUPACbis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(1,10-phenanthroline);tetrahydrate
SMILESO.O.O.O.O=C([O-])C1(C(=O)[O-])CCC1.O=C([O-])C1(C(=O)[O-])CCC1.[Pd+2].[Pd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C6H8O4.4H2O.2Pd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*7-4(8)6(5(9)10)2-1-3-6;;;;;;/h2*1-8H;2*1-3H2,(H,7,8)(H,9,10);4*1H2;;/q;;;;;;;;2*+2/p-4
InChIKeyDUVCIXZOMKEIRU-UHFFFAOYSA-J
MW929.54 g/mol
LogP-2.42
Rot. Bonds4

About bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(1,10-phenanthroline);tetrahydrate

bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(1,10-phenanthroline);tetrahydrate (PubChem CID 139059069) has the molecular formula C36H36N4O12Pd2 and a molecular weight of 929.54 g/mol. Its IUPAC name is bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(1,10-phenanthroline);tetrahydrate.

Molecular Properties

Compound Namebis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(1,10-phenanthroline);tetrahydrate
PubChem CID139059069
Molecular FormulaC36H36N4O12Pd2
Molecular Weight929.54 g/mol
Exact Mass928.04
IUPAC Namebis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(1,10-phenanthroline);tetrahydrate
SMILESO.O.O.O.O=C([O-])C1(C(=O)[O-])CCC1.O=C([O-])C1(C(=O)[O-])CCC1.[Pd+2].[Pd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C6H8O4.4H2O.2Pd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*7-4(8)6(5(9)10)2-1-3-6;;;;;;/h2*1-8H;2*1-3H2,(H,7,8)(H,9,10);4*1H2;;/q;;;;;;;;2*+2/p-4
InChIKeyDUVCIXZOMKEIRU-UHFFFAOYSA-J
XLogP-2.42
TPSA338.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.54
LogP ≤ 5-2.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(1,10-phenanthroline);tetrahydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate
CID 139144078
Copper;oxalate;bis(1,10-phenanthroline)
CID 176468463
Antineoplastic-619178
CID 24202028
copper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate
CID 139044159
Cobalt(3+);bis(1,10-phenanthroline);carbonate;perchlorate
CID 139053385
Ethanolate;hexakis(oxygen(2-));bis(1,10-phenanthroline);bis(vanadium);bis(vanadium(4+))
CID 139055121
di-mu-methacrylato-O:O'-bis[(1,10-phenanthroline-N,N')bis(methacrylato-O,O') ytterbium(III)]
CID 139056763
(2,2'-Bipyridine-kappa^2^N,N')(1,1-cyclobutanedicarboxylato-kappa^2^O,O')palladium(II)
CID 139059067
(Croconato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')cobalt(II)
CID 139060088
(Croconato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')nickel(II)
CID 139060089
(Croconato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139060090
Bis[mu-3-phosphonopropionato(2-)]bis[aqua(1,10-phenanthroline)copper(II)]
CID 139066293

Frequently Asked Questions

What is the IUPAC name of bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(1,10-phenanthroline);tetrahydrate?
The IUPAC name of bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(1,10-phenanthroline);tetrahydrate (CID 139059069) is bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(1,10-phenanthroline);tetrahydrate.
What is the SMILES notation for bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(1,10-phenanthroline);tetrahydrate?
The canonical SMILES for bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(1,10-phenanthroline);tetrahydrate is O.O.O.O.O=C([O-])C1(C(=O)[O-])CCC1.O=C([O-])C1(C(=O)[O-])CCC1.[Pd+2].[Pd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(1,10-phenanthroline);tetrahydrate?
The InChIKey is DUVCIXZOMKEIRU-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2.2C6H8O4.4H2O.2Pd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*7-4(8)6(5(9)10)2-1-3-6;;;;;;/h2*1-8H;2*1-3H2,(H,7,8)(H,9,10);4*1H2;;/q;;;;;;;;2*+2/p-4.
What are the key properties of bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(1,10-phenanthroline);tetrahydrate?
bis(cyclobutane-1,1-dicarboxylate);bis(palladium(2+));bis(1,10-phenanthroline);tetrahydrate has a molecular weight of 929.54 g/mol, XLogP of -2.42, 4 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(1,10-phenanthroline);tetrahydrate is sourced from PubChem (CID 139059069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).