dichloroiron;methane;bis((2-methylphenyl)-(4-oxopent-2-en-2-yl)azanide)

C25H32Cl2FeN2O2-2 — CID 158501158

IUPACdichloroiron;methane;bis((2-methylphenyl)-(4-oxopent-2-en-2-yl)azanide)
SMILESC.CC(=O)C=C(C)[N-]c1ccccc1C.CC(=O)C=C(C)[N-]c1ccccc1C.Cl[Fe]Cl
InChIInChI=1S/2C12H15NO.CH4.2ClH.Fe/c2*1-9-6-4-5-7-12(9)13-10(2)8-11(3)14;;;;/h2*4-8H,1-3H3,(H,13,14);1H4;2*1H;/q;;;;;+2/p-4
InChIKeyZVGWAZLLPLMNFY-UHFFFAOYSA-J
MW519.29 g/mol
LogP9.00
Rot. Bonds6

About dichloroiron;methane;bis((2-methylphenyl)-(4-oxopent-2-en-2-yl)azanide)

dichloroiron;methane;bis((2-methylphenyl)-(4-oxopent-2-en-2-yl)azanide) (PubChem CID 158501158) has the molecular formula C25H32Cl2FeN2O2-2 and a molecular weight of 519.29 g/mol. Its IUPAC name is dichloroiron;methane;bis((2-methylphenyl)-(4-oxopent-2-en-2-yl)azanide).

Molecular Properties

Compound Namedichloroiron;methane;bis((2-methylphenyl)-(4-oxopent-2-en-2-yl)azanide)
PubChem CID158501158
Molecular FormulaC25H32Cl2FeN2O2-2
Molecular Weight519.29 g/mol
Exact Mass518.12
IUPAC Namedichloroiron;methane;bis((2-methylphenyl)-(4-oxopent-2-en-2-yl)azanide)
SMILESC.CC(=O)C=C(C)[N-]c1ccccc1C.CC(=O)C=C(C)[N-]c1ccccc1C.Cl[Fe]Cl
InChIInChI=1S/2C12H15NO.CH4.2ClH.Fe/c2*1-9-6-4-5-7-12(9)13-10(2)8-11(3)14;;;;/h2*4-8H,1-3H3,(H,13,14);1H4;2*1H;/q;;;;;+2/p-4
InChIKeyZVGWAZLLPLMNFY-UHFFFAOYSA-J
XLogP9.00
TPSA62.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.29
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium (2-methylphenyl)-[(Z)-4-(2-methylphenyl)iminopent-2-en-2-yl]azanide
CID 139240453
(Z)-4-(2-methylphenyl)pent-3-en-2-one
CID 67605542
(E)-3-cyclopropyl-1-(2-methylphenyl)but-2-en-1-one
CID 162418317
4-phenylpent-3-en-2-one
CID 594380
formic acid;1,2-xylene
CID 175948526
ethane;4-phenylpent-3-en-2-one
CID 123324566
[(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium
CID 6390563
4,4-diphenylbut-3-en-2-one;hydrazine
CID 158754130
dichloroiron;2,6-dimethylaniline
CID 175869472
prop-2-enoic acid;bis(1,2-xylene)
CID 175543794
ethane;1-(2-methylphenyl)ethanone
CID 91374073
ethane;methane;pentakis(1,2-xylene)
CID 158909718

Frequently Asked Questions

What is the IUPAC name of dichloroiron;methane;bis((2-methylphenyl)-(4-oxopent-2-en-2-yl)azanide)?
The IUPAC name of dichloroiron;methane;bis((2-methylphenyl)-(4-oxopent-2-en-2-yl)azanide) (CID 158501158) is dichloroiron;methane;bis((2-methylphenyl)-(4-oxopent-2-en-2-yl)azanide).
What is the SMILES notation for dichloroiron;methane;bis((2-methylphenyl)-(4-oxopent-2-en-2-yl)azanide)?
The canonical SMILES for dichloroiron;methane;bis((2-methylphenyl)-(4-oxopent-2-en-2-yl)azanide) is C.CC(=O)C=C(C)[N-]c1ccccc1C.CC(=O)C=C(C)[N-]c1ccccc1C.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;methane;bis((2-methylphenyl)-(4-oxopent-2-en-2-yl)azanide)?
The InChIKey is ZVGWAZLLPLMNFY-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H15NO.CH4.2ClH.Fe/c2*1-9-6-4-5-7-12(9)13-10(2)8-11(3)14;;;;/h2*4-8H,1-3H3,(H,13,14);1H4;2*1H;/q;;;;;+2/p-4.
What are the key properties of dichloroiron;methane;bis((2-methylphenyl)-(4-oxopent-2-en-2-yl)azanide)?
dichloroiron;methane;bis((2-methylphenyl)-(4-oxopent-2-en-2-yl)azanide) has a molecular weight of 519.29 g/mol, XLogP of 9.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;methane;bis((2-methylphenyl)-(4-oxopent-2-en-2-yl)azanide) is sourced from PubChem (CID 158501158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).