2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-imine;iron(2+);dichloride

C12H19Cl2FeN — CID 68952498

IUPAC2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-imine;iron(2+);dichloride
SMILES[Cl-].[Cl-].[Fe+2].[H]/N=C1/C(C(C)C)=CC=CC1C(C)C
InChIInChI=1S/C12H19N.2ClH.Fe/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;;;/h5-10,13H,1-4H3;2*1H;/q;;;+2/p-2/b13-12+;;;
InChIKeyGZOLVICXVSUSJQ-RMUFJAKESA-L
MW304.04 g/mol
LogP-2.56
Rot. Bonds2

About 2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-imine;iron(2+);dichloride

2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-imine;iron(2+);dichloride (PubChem CID 68952498) has the molecular formula C12H19Cl2FeN and a molecular weight of 304.04 g/mol. Its IUPAC name is 2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-imine;iron(2+);dichloride.

Molecular Properties

Compound Name2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-imine;iron(2+);dichloride
PubChem CID68952498
Molecular FormulaC12H19Cl2FeN
Molecular Weight304.04 g/mol
Exact Mass303.02
IUPAC Name2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-imine;iron(2+);dichloride
SMILES[Cl-].[Cl-].[Fe+2].[H]/N=C1/C(C(C)C)=CC=CC1C(C)C
InChIInChI=1S/C12H19N.2ClH.Fe/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;;;/h5-10,13H,1-4H3;2*1H;/q;;;+2/p-2/b13-12+;;;
InChIKeyGZOLVICXVSUSJQ-RMUFJAKESA-L
XLogP-2.56
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.04
LogP ≤ 5-2.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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CID 70208481
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CID 87690054
CID 87690054
CID 88907679
CID 88907679
CID 90880737
CID 90880737
CID 91385250
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CID 117807389
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CID 123161981
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CID 123201582
CID 123201582

Frequently Asked Questions

What is the IUPAC name of 2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-imine;iron(2+);dichloride?
The IUPAC name of 2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-imine;iron(2+);dichloride (CID 68952498) is 2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-imine;iron(2+);dichloride.
What is the SMILES notation for 2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-imine;iron(2+);dichloride?
The canonical SMILES for 2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-imine;iron(2+);dichloride is [Cl-].[Cl-].[Fe+2].[H]/N=C1/C(C(C)C)=CC=CC1C(C)C.
What is the InChIKey of 2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-imine;iron(2+);dichloride?
The InChIKey is GZOLVICXVSUSJQ-RMUFJAKESA-L. The full InChI is InChI=1S/C12H19N.2ClH.Fe/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;;;/h5-10,13H,1-4H3;2*1H;/q;;;+2/p-2/b13-12+;;;.
What are the key properties of 2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-imine;iron(2+);dichloride?
2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-imine;iron(2+);dichloride has a molecular weight of 304.04 g/mol, XLogP of -2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-imine;iron(2+);dichloride is sourced from PubChem (CID 68952498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).