tetrakis(N,N-dimethylformamide);palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid;tetrahydrate

C60H64N8O16Pd — CID 139060332

IUPACtetrakis(N,N-dimethylformamide);palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid;tetrahydrate
SMILESCN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.O.O.O.O.O=C(O)c1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc2[n-]3)cc1.[Pd]
InChIInChI=1S/C48H28N4O8.4C3H7NO.4H2O.Pd/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;4*1-4(2)3-5;;;;;/h1-24H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);4*3H,1-2H3;4*1H2;
InChIKeyYRSVSTQSEQCOHX-UHFFFAOYSA-N
MW1259.63 g/mol
LogP2.21
Rot. Bonds12

About tetrakis(N,N-dimethylformamide);palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid;tetrahydrate

tetrakis(N,N-dimethylformamide);palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid;tetrahydrate (PubChem CID 139060332) has the molecular formula C60H64N8O16Pd and a molecular weight of 1259.63 g/mol. Its IUPAC name is tetrakis(N,N-dimethylformamide);palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid;tetrahydrate.

Molecular Properties

Compound Nametetrakis(N,N-dimethylformamide);palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid;tetrahydrate
PubChem CID139060332
Molecular FormulaC60H64N8O16Pd
Molecular Weight1259.63 g/mol
Exact Mass1258.35
IUPAC Nametetrakis(N,N-dimethylformamide);palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid;tetrahydrate
SMILESCN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.O.O.O.O.O=C(O)c1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc2[n-]3)cc1.[Pd]
InChIInChI=1S/C48H28N4O8.4C3H7NO.4H2O.Pd/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;4*1-4(2)3-5;;;;;/h1-24H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);4*3H,1-2H3;4*1H2;
InChIKeyYRSVSTQSEQCOHX-UHFFFAOYSA-N
XLogP2.21
TPSA412.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001259.63
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tetrakis(N,N-dimethylformamide);palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid;tetrahydrate with MolForge

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Related Compounds

pyridine(tetramethyl 4,4',4'',4'''-porphyrin-5,10,15,20-tetrabenzoato)zinc(II)
CID 139059752
bis(N,N-dimethylacetamide);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;zinc
CID 139059943
hexakis(N,N-dimethylformamide);tris(iron(2+));hexakis(quinoline-2-carboxylate)
CID 139131631
Oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tungsten;benzoate
CID 139137374
5,15bis(N-phenylamino)Zn porphyrin
CID 139137825
Bis(cobalt(2+));bis(3,5-dicarboxy-2-(3-carboxy-5-carboxylatophenyl)benzoate);tetrakis(2-pyridin-2-ylpyridine)
CID 139166736
Ethoxyethane;nickel;hexakis(pyridine);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid
CID 139171991
Methylsulfinylmethane;nickel;bis(propan-2-one);bis(4-pyridin-4-ylpyridine);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid
CID 139171992
Bis(dichloromethane);methylsulfinylmethane;nickel;bis(4-pyridin-4-ylpyridine);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid
CID 139171993
cobalt(2+);hexakis(N,N-dimethylformamide);bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoic acid);dichloride
CID 139182950
Copper;methylsulfinylmethane;nitrobenzene;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid
CID 139195079
Methylsulfinylmethane;palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid
CID 139195168

Frequently Asked Questions

What is the IUPAC name of tetrakis(N,N-dimethylformamide);palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid;tetrahydrate?
The IUPAC name of tetrakis(N,N-dimethylformamide);palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid;tetrahydrate (CID 139060332) is tetrakis(N,N-dimethylformamide);palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid;tetrahydrate.
What is the SMILES notation for tetrakis(N,N-dimethylformamide);palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid;tetrahydrate?
The canonical SMILES for tetrakis(N,N-dimethylformamide);palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid;tetrahydrate is CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.O.O.O.O.O=C(O)c1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc2[n-]3)cc1.[Pd].
What is the InChIKey of tetrakis(N,N-dimethylformamide);palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid;tetrahydrate?
The InChIKey is YRSVSTQSEQCOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4O8.4C3H7NO.4H2O.Pd/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;4*1-4(2)3-5;;;;;/h1-24H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);4*3H,1-2H3;4*1H2;.
What are the key properties of tetrakis(N,N-dimethylformamide);palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid;tetrahydrate?
tetrakis(N,N-dimethylformamide);palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid;tetrahydrate has a molecular weight of 1259.63 g/mol, XLogP of 2.21, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N,N-dimethylformamide);palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid;tetrahydrate is sourced from PubChem (CID 139060332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).