hexakis(N,N-dimethylformamide);tris(iron(2+));hexakis(quinoline-2-carboxylate)

C78H78Fe3N12O18 — CID 139131631

IUPAChexakis(N,N-dimethylformamide);tris(iron(2+));hexakis(quinoline-2-carboxylate)
SMILESCN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.O=C([O-])c1ccc2ccccc2n1.O=C([O-])c1ccc2ccccc2n1.O=C([O-])c1ccc2ccccc2n1.O=C([O-])c1ccc2ccccc2n1.O=C([O-])c1ccc2ccccc2n1.O=C([O-])c1ccc2ccccc2n1.[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/6C10H7NO2.6C3H7NO.3Fe/c6*12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;6*1-4(2)3-5;;;/h6*1-6H,(H,12,13);6*3H,1-2H3;;;/q;;;;;;;;;;;;3*+2/p-6
InChIKeySQRLACXJNIGRTD-UHFFFAOYSA-H
MW1639.08 g/mol
LogP1.81
Rot. Bonds12

About hexakis(N,N-dimethylformamide);tris(iron(2+));hexakis(quinoline-2-carboxylate)

hexakis(N,N-dimethylformamide);tris(iron(2+));hexakis(quinoline-2-carboxylate) (PubChem CID 139131631) has the molecular formula C78H78Fe3N12O18 and a molecular weight of 1639.08 g/mol. Its IUPAC name is hexakis(N,N-dimethylformamide);tris(iron(2+));hexakis(quinoline-2-carboxylate).

Molecular Properties

Compound Namehexakis(N,N-dimethylformamide);tris(iron(2+));hexakis(quinoline-2-carboxylate)
PubChem CID139131631
Molecular FormulaC78H78Fe3N12O18
Molecular Weight1639.08 g/mol
Exact Mass1638.36
IUPAC Namehexakis(N,N-dimethylformamide);tris(iron(2+));hexakis(quinoline-2-carboxylate)
SMILESCN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.O=C([O-])c1ccc2ccccc2n1.O=C([O-])c1ccc2ccccc2n1.O=C([O-])c1ccc2ccccc2n1.O=C([O-])c1ccc2ccccc2n1.O=C([O-])c1ccc2ccccc2n1.O=C([O-])c1ccc2ccccc2n1.[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/6C10H7NO2.6C3H7NO.3Fe/c6*12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;6*1-4(2)3-5;;;/h6*1-6H,(H,12,13);6*3H,1-2H3;;;/q;;;;;;;;;;;;3*+2/p-6
InChIKeySQRLACXJNIGRTD-UHFFFAOYSA-H
XLogP1.81
TPSA439.98 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001639.08
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

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
[5,10,15,20-tetrakis(4-carboxyphenyl)porphyrinato]palladium(II)-N,N'-dimethylformamide-water (1/4/4)
CID 139060332
Pentakis(cobalt(2+));cobalt(3+);hexakis(1,10-phenanthroline-2,9-dicarboxylate);chloride
CID 139089141
Methanolate;tetrakis(4-methoxyquinoline-2-carboxylate);bis(oxygen(2-));rhenium
CID 139160339
Dioxidanium;ethanol;bis(oxygen(2-));tetrakis(quinoline-2-carboxylate);bis(vanadium(4+))
CID 168308610
Tetraoxidanium;bis(iron(2+));tetrakis(quinoline-2-carboxylate);quinoline-2-carboxylic acid;dihydrate
CID 168308644
trans-Diaquabis(quinoline-2-carboxylato)nickel(II) dimethylformamide disolvate
CID 168309140
ZINC;bis(piperidine);bis(quinoline-2-carboxylate)
CID 168341337
Dizinc;tris(piperidine);tetrakis(quinoline-2-carboxylate)
CID 168341338
ZINC;1-piperidin-1-ium-1-ylideneethanamine;tris(quinoline-2-carboxylate)
CID 168341340
ZINC;acetonitrile;pyrrolidin-1-ium;tris(quinoline-2-carboxylate)
CID 168341342
ZINC;acetonitrile;piperidin-1-ium;tris(quinoline-2-carboxylate)
CID 168341344

Frequently Asked Questions

What is the IUPAC name of hexakis(N,N-dimethylformamide);tris(iron(2+));hexakis(quinoline-2-carboxylate)?
The IUPAC name of hexakis(N,N-dimethylformamide);tris(iron(2+));hexakis(quinoline-2-carboxylate) (CID 139131631) is hexakis(N,N-dimethylformamide);tris(iron(2+));hexakis(quinoline-2-carboxylate).
What is the SMILES notation for hexakis(N,N-dimethylformamide);tris(iron(2+));hexakis(quinoline-2-carboxylate)?
The canonical SMILES for hexakis(N,N-dimethylformamide);tris(iron(2+));hexakis(quinoline-2-carboxylate) is CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.O=C([O-])c1ccc2ccccc2n1.O=C([O-])c1ccc2ccccc2n1.O=C([O-])c1ccc2ccccc2n1.O=C([O-])c1ccc2ccccc2n1.O=C([O-])c1ccc2ccccc2n1.O=C([O-])c1ccc2ccccc2n1.[Fe+2].[Fe+2].[Fe+2].
What is the InChIKey of hexakis(N,N-dimethylformamide);tris(iron(2+));hexakis(quinoline-2-carboxylate)?
The InChIKey is SQRLACXJNIGRTD-UHFFFAOYSA-H. The full InChI is InChI=1S/6C10H7NO2.6C3H7NO.3Fe/c6*12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;6*1-4(2)3-5;;;/h6*1-6H,(H,12,13);6*3H,1-2H3;;;/q;;;;;;;;;;;;3*+2/p-6.
What are the key properties of hexakis(N,N-dimethylformamide);tris(iron(2+));hexakis(quinoline-2-carboxylate)?
hexakis(N,N-dimethylformamide);tris(iron(2+));hexakis(quinoline-2-carboxylate) has a molecular weight of 1639.08 g/mol, XLogP of 1.81, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(N,N-dimethylformamide);tris(iron(2+));hexakis(quinoline-2-carboxylate) is sourced from PubChem (CID 139131631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).