tris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate

C27H42Cl2FeN12O9 — CID 139059297

IUPACtris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate
SMILESCn1ccnc1C(=O)c1nccn1C.Cn1ccnc1C(=O)c1nccn1C.Cn1ccnc1C(=O)c1nccn1C.O.O.O.O.O.O.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/3C9H10N4O.2ClH.Fe.6H2O/c3*1-12-5-3-10-8(12)7(14)9-11-4-6-13(9)2;;;;;;;;;/h3*3-6H,1-2H3;2*1H;;6*1H2/q;;;;;+2;;;;;;/p-2
InChIKeyQUINSQHJSNCOEC-UHFFFAOYSA-L
MW805.46 g/mol
LogP-9.79
Rot. Bonds6

About tris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate

tris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate (PubChem CID 139059297) has the molecular formula C27H42Cl2FeN12O9 and a molecular weight of 805.46 g/mol. Its IUPAC name is tris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate.

Molecular Properties

Compound Nametris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate
PubChem CID139059297
Molecular FormulaC27H42Cl2FeN12O9
Molecular Weight805.46 g/mol
Exact Mass804.19
IUPAC Nametris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate
SMILESCn1ccnc1C(=O)c1nccn1C.Cn1ccnc1C(=O)c1nccn1C.Cn1ccnc1C(=O)c1nccn1C.O.O.O.O.O.O.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/3C9H10N4O.2ClH.Fe.6H2O/c3*1-12-5-3-10-8(12)7(14)9-11-4-6-13(9)2;;;;;;;;;/h3*3-6H,1-2H3;2*1H;;6*1H2/q;;;;;+2;;;;;;/p-2
InChIKeyQUINSQHJSNCOEC-UHFFFAOYSA-L
XLogP-9.79
TPSA347.13 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.46
LogP ≤ 5-9.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-1-(1-methylimidazol-2-yl)propan-1-one
CID 13152280
(2,6-dichloro-4-pyridinyl)-(1-methylimidazol-2-yl)methanone
CID 54233902
4-(1-methylimidazol-2-yl)-4-oxobutanoic acid
CID 80503766
(1-methylimidazol-2-yl)-(6-methyl-3-pyridinyl)methanone
CID 112731494
(4-chloro-1-methylpyrazol-5-yl)-(1-methylimidazol-2-yl)methanone
CID 114641937
(3-ethyl-1-methylpyrazol-4-yl)-(1-methylimidazol-2-yl)methanone
CID 102811727
(1-methylimidazol-2-yl)-naphthalen-2-ylmethanone
CID 60660061
(2-methylcyclopropyl)-(1-methylimidazol-2-yl)methanone
CID 60659997
2-(dimethylamino)-1-(1-methylimidazol-2-yl)ethanone
CID 79078425
(2-chloro-4-methylphenyl)-(1-methylimidazol-2-yl)methanone
CID 106863437
(2-methoxy-3-pyridinyl)-(1-methylimidazol-2-yl)methanone
CID 62876172
(4-chloro-2,5-difluorophenyl)-(1-methylimidazol-2-yl)methanone
CID 82772383

Frequently Asked Questions

What is the IUPAC name of tris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate?
The IUPAC name of tris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate (CID 139059297) is tris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate.
What is the SMILES notation for tris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate?
The canonical SMILES for tris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate is Cn1ccnc1C(=O)c1nccn1C.Cn1ccnc1C(=O)c1nccn1C.Cn1ccnc1C(=O)c1nccn1C.O.O.O.O.O.O.[Cl-].[Cl-].[Fe+2].
What is the InChIKey of tris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate?
The InChIKey is QUINSQHJSNCOEC-UHFFFAOYSA-L. The full InChI is InChI=1S/3C9H10N4O.2ClH.Fe.6H2O/c3*1-12-5-3-10-8(12)7(14)9-11-4-6-13(9)2;;;;;;;;;/h3*3-6H,1-2H3;2*1H;;6*1H2/q;;;;;+2;;;;;;/p-2.
What are the key properties of tris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate?
tris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate has a molecular weight of 805.46 g/mol, XLogP of -9.79, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate is sourced from PubChem (CID 139059297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).