lithium;iron(3+);tetrakis(2,2,4,4-tetramethylpentan-3-ylideneazanide);bis(1,4,7,10-tetraoxacyclododecane)

C52H104FeLiN4O8 — CID 139139899

IUPAClithium;iron(3+);tetrakis(2,2,4,4-tetramethylpentan-3-ylideneazanide);bis(1,4,7,10-tetraoxacyclododecane)
SMILESC1COCCOCCOCCO1.C1COCCOCCOCCO1.CC(C)(C)C(=[N-])C(C)(C)C.CC(C)(C)C(=[N-])C(C)(C)C.CC(C)(C)C(=[N-])C(C)(C)C.CC(C)(C)C(=[N-])C(C)(C)C.[Fe+3].[Li+]
InChIInChI=1S/4C9H18N.2C8H16O4.Fe.Li/c4*1-8(2,3)7(10)9(4,5)6;2*1-2-10-5-6-12-8-7-11-4-3-9-1;;/h4*1-6H3;2*1-8H2;;/q4*-1;;;+3;+1
InChIKeyDNZXEEMKUYRCMN-UHFFFAOYSA-N
MW976.21 g/mol
LogP9.49
Rot. Bonds

About lithium;iron(3+);tetrakis(2,2,4,4-tetramethylpentan-3-ylideneazanide);bis(1,4,7,10-tetraoxacyclododecane)

lithium;iron(3+);tetrakis(2,2,4,4-tetramethylpentan-3-ylideneazanide);bis(1,4,7,10-tetraoxacyclododecane) (PubChem CID 139139899) has the molecular formula C52H104FeLiN4O8 and a molecular weight of 976.21 g/mol. Its IUPAC name is lithium;iron(3+);tetrakis(2,2,4,4-tetramethylpentan-3-ylideneazanide);bis(1,4,7,10-tetraoxacyclododecane).

Molecular Properties

Compound Namelithium;iron(3+);tetrakis(2,2,4,4-tetramethylpentan-3-ylideneazanide);bis(1,4,7,10-tetraoxacyclododecane)
PubChem CID139139899
Molecular FormulaC52H104FeLiN4O8
Molecular Weight976.21 g/mol
Exact Mass975.74
IUPAC Namelithium;iron(3+);tetrakis(2,2,4,4-tetramethylpentan-3-ylideneazanide);bis(1,4,7,10-tetraoxacyclododecane)
SMILESC1COCCOCCOCCO1.C1COCCOCCOCCO1.CC(C)(C)C(=[N-])C(C)(C)C.CC(C)(C)C(=[N-])C(C)(C)C.CC(C)(C)C(=[N-])C(C)(C)C.CC(C)(C)C(=[N-])C(C)(C)C.[Fe+3].[Li+]
InChIInChI=1S/4C9H18N.2C8H16O4.Fe.Li/c4*1-8(2,3)7(10)9(4,5)6;2*1-2-10-5-6-12-8-7-11-4-3-9-1;;/h4*1-6H3;2*1-8H2;;/q4*-1;;;+3;+1
InChIKeyDNZXEEMKUYRCMN-UHFFFAOYSA-N
XLogP9.49
TPSA163.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.21
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,4-dioxane;1,1,1-trichloroethane
CID 159962083
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1,4-dioxane
CID 161483686
lithium;1,4-dioxane;hydroxide;hydrate
CID 131723821
1,4-dioxane;propan-2-one
CID 22407776
3,3-dimethyl-1-morpholin-4-ylbutane-1,2-dione
CID 58498578
1,4-dioxane;stannane
CID 174822243
argon;1,4-dioxane
CID 87641547
1,4-dioxane;silver
CID 157261770
1,4-dioxane;propan-2-ol;hydrate
CID 70303390
1,4-dioxane;2-[(2-methylpropan-2-yl)oxy]ethanol
CID 68830472
1,4-dioxane;methanesulfonyl chloride
CID 161081111

Frequently Asked Questions

What is the IUPAC name of lithium;iron(3+);tetrakis(2,2,4,4-tetramethylpentan-3-ylideneazanide);bis(1,4,7,10-tetraoxacyclododecane)?
The IUPAC name of lithium;iron(3+);tetrakis(2,2,4,4-tetramethylpentan-3-ylideneazanide);bis(1,4,7,10-tetraoxacyclododecane) (CID 139139899) is lithium;iron(3+);tetrakis(2,2,4,4-tetramethylpentan-3-ylideneazanide);bis(1,4,7,10-tetraoxacyclododecane).
What is the SMILES notation for lithium;iron(3+);tetrakis(2,2,4,4-tetramethylpentan-3-ylideneazanide);bis(1,4,7,10-tetraoxacyclododecane)?
The canonical SMILES for lithium;iron(3+);tetrakis(2,2,4,4-tetramethylpentan-3-ylideneazanide);bis(1,4,7,10-tetraoxacyclododecane) is C1COCCOCCOCCO1.C1COCCOCCOCCO1.CC(C)(C)C(=[N-])C(C)(C)C.CC(C)(C)C(=[N-])C(C)(C)C.CC(C)(C)C(=[N-])C(C)(C)C.CC(C)(C)C(=[N-])C(C)(C)C.[Fe+3].[Li+].
What is the InChIKey of lithium;iron(3+);tetrakis(2,2,4,4-tetramethylpentan-3-ylideneazanide);bis(1,4,7,10-tetraoxacyclododecane)?
The InChIKey is DNZXEEMKUYRCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H18N.2C8H16O4.Fe.Li/c4*1-8(2,3)7(10)9(4,5)6;2*1-2-10-5-6-12-8-7-11-4-3-9-1;;/h4*1-6H3;2*1-8H2;;/q4*-1;;;+3;+1.
What are the key properties of lithium;iron(3+);tetrakis(2,2,4,4-tetramethylpentan-3-ylideneazanide);bis(1,4,7,10-tetraoxacyclododecane)?
lithium;iron(3+);tetrakis(2,2,4,4-tetramethylpentan-3-ylideneazanide);bis(1,4,7,10-tetraoxacyclododecane) has a molecular weight of 976.21 g/mol, XLogP of 9.49, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;iron(3+);tetrakis(2,2,4,4-tetramethylpentan-3-ylideneazanide);bis(1,4,7,10-tetraoxacyclododecane) is sourced from PubChem (CID 139139899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).