carbanide;bis(cyclopentane);6-(2-cyclopentylethyl)-2,3-dimethylquinoxaline;6-(2-cyclopentylethynyl)-2,3-dimethylquinoxaline;bis(iron(2+));methane

C50H80Fe2N4 — CID 162270272

IUPACcarbanide;bis(cyclopentane);6-(2-cyclopentylethyl)-2,3-dimethylquinoxaline;6-(2-cyclopentylethynyl)-2,3-dimethylquinoxaline;bis(iron(2+));methane
SMILESC.C.C1CCCC1.C1CCCC1.Cc1nc2ccc(C#CC3CCCC3)cc2nc1C.Cc1nc2ccc(CCC3CCCC3)cc2nc1C.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2]
InChIInChI=1S/C17H22N2.C17H18N2.2C5H10.2CH4.4CH3.2Fe/c2*1-12-13(2)19-17-11-15(9-10-16(17)18-12)8-7-14-5-3-4-6-14;2*1-2-4-5-3-1;;;;;;;;/h9-11,14H,3-8H2,1-2H3;9-11,14H,3-6H2,1-2H3;2*1-5H2;2*1H4;4*1H3;;/q;;;;;;4*-1;2*+2
InChIKeyWMFHQJFWHQHRJC-UHFFFAOYSA-N
MW848.91 g/mol
LogP15.13
Rot. Bonds3

About carbanide;bis(cyclopentane);6-(2-cyclopentylethyl)-2,3-dimethylquinoxaline;6-(2-cyclopentylethynyl)-2,3-dimethylquinoxaline;bis(iron(2+));methane

carbanide;bis(cyclopentane);6-(2-cyclopentylethyl)-2,3-dimethylquinoxaline;6-(2-cyclopentylethynyl)-2,3-dimethylquinoxaline;bis(iron(2+));methane (PubChem CID 162270272) has the molecular formula C50H80Fe2N4 and a molecular weight of 848.91 g/mol. Its IUPAC name is carbanide;bis(cyclopentane);6-(2-cyclopentylethyl)-2,3-dimethylquinoxaline;6-(2-cyclopentylethynyl)-2,3-dimethylquinoxaline;bis(iron(2+));methane.

Molecular Properties

Compound Namecarbanide;bis(cyclopentane);6-(2-cyclopentylethyl)-2,3-dimethylquinoxaline;6-(2-cyclopentylethynyl)-2,3-dimethylquinoxaline;bis(iron(2+));methane
PubChem CID162270272
Molecular FormulaC50H80Fe2N4
Molecular Weight848.91 g/mol
Exact Mass848.51
IUPAC Namecarbanide;bis(cyclopentane);6-(2-cyclopentylethyl)-2,3-dimethylquinoxaline;6-(2-cyclopentylethynyl)-2,3-dimethylquinoxaline;bis(iron(2+));methane
SMILESC.C.C1CCCC1.C1CCCC1.Cc1nc2ccc(C#CC3CCCC3)cc2nc1C.Cc1nc2ccc(CCC3CCCC3)cc2nc1C.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2]
InChIInChI=1S/C17H22N2.C17H18N2.2C5H10.2CH4.4CH3.2Fe/c2*1-12-13(2)19-17-11-15(9-10-16(17)18-12)8-7-14-5-3-4-6-14;2*1-2-4-5-3-1;;;;;;;;/h9-11,14H,3-8H2,1-2H3;9-11,14H,3-6H2,1-2H3;2*1-5H2;2*1H4;4*1H3;;/q;;;;;;4*-1;2*+2
InChIKeyWMFHQJFWHQHRJC-UHFFFAOYSA-N
XLogP15.13
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.91
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;bis(cyclopentane);6-(2-cyclopentylethyl)-2,3-dimethylquinoxaline;6-(2-cyclopentylethynyl)-2,3-dimethylquinoxaline;bis(iron(2+));methane?
The IUPAC name of carbanide;bis(cyclopentane);6-(2-cyclopentylethyl)-2,3-dimethylquinoxaline;6-(2-cyclopentylethynyl)-2,3-dimethylquinoxaline;bis(iron(2+));methane (CID 162270272) is carbanide;bis(cyclopentane);6-(2-cyclopentylethyl)-2,3-dimethylquinoxaline;6-(2-cyclopentylethynyl)-2,3-dimethylquinoxaline;bis(iron(2+));methane.
What is the SMILES notation for carbanide;bis(cyclopentane);6-(2-cyclopentylethyl)-2,3-dimethylquinoxaline;6-(2-cyclopentylethynyl)-2,3-dimethylquinoxaline;bis(iron(2+));methane?
The canonical SMILES for carbanide;bis(cyclopentane);6-(2-cyclopentylethyl)-2,3-dimethylquinoxaline;6-(2-cyclopentylethynyl)-2,3-dimethylquinoxaline;bis(iron(2+));methane is C.C.C1CCCC1.C1CCCC1.Cc1nc2ccc(C#CC3CCCC3)cc2nc1C.Cc1nc2ccc(CCC3CCCC3)cc2nc1C.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].
What is the InChIKey of carbanide;bis(cyclopentane);6-(2-cyclopentylethyl)-2,3-dimethylquinoxaline;6-(2-cyclopentylethynyl)-2,3-dimethylquinoxaline;bis(iron(2+));methane?
The InChIKey is WMFHQJFWHQHRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2.C17H18N2.2C5H10.2CH4.4CH3.2Fe/c2*1-12-13(2)19-17-11-15(9-10-16(17)18-12)8-7-14-5-3-4-6-14;2*1-2-4-5-3-1;;;;;;;;/h9-11,14H,3-8H2,1-2H3;9-11,14H,3-6H2,1-2H3;2*1-5H2;2*1H4;4*1H3;;/q;;;;;;4*-1;2*+2.
What are the key properties of carbanide;bis(cyclopentane);6-(2-cyclopentylethyl)-2,3-dimethylquinoxaline;6-(2-cyclopentylethynyl)-2,3-dimethylquinoxaline;bis(iron(2+));methane?
carbanide;bis(cyclopentane);6-(2-cyclopentylethyl)-2,3-dimethylquinoxaline;6-(2-cyclopentylethynyl)-2,3-dimethylquinoxaline;bis(iron(2+));methane has a molecular weight of 848.91 g/mol, XLogP of 15.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(cyclopentane);6-(2-cyclopentylethyl)-2,3-dimethylquinoxaline;6-(2-cyclopentylethynyl)-2,3-dimethylquinoxaline;bis(iron(2+));methane is sourced from PubChem (CID 162270272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).