dichloroiron;2-N-(2,6-dimethylphenyl)-3-N-[1-(2,6-dimethylphenyl)iminopropan-2-yl]butane-2,3-diimine

C23H29Cl2FeN3 — CID 18718485

IUPACdichloroiron;2-N-(2,6-dimethylphenyl)-3-N-[1-(2,6-dimethylphenyl)iminopropan-2-yl]butane-2,3-diimine
SMILESCC(=N/C(C)/C=N/c1c(C)cccc1C)/C(C)=N/c1c(C)cccc1C.Cl[Fe]Cl
InChIInChI=1S/C23H29N3.2ClH.Fe/c1-15-10-8-11-16(2)22(15)24-14-19(5)25-20(6)21(7)26-23-17(3)12-9-13-18(23)4;;;/h8-14,19H,1-7H3;2*1H;/q;;;+2/p-2/b24-14+,25-20-,26-21+;;;
InChIKeyYHBLIQJXSRJICE-BCUHJXSDSA-L
MW474.26 g/mol
LogP7.64
Rot. Bonds5

About dichloroiron;2-N-(2,6-dimethylphenyl)-3-N-[1-(2,6-dimethylphenyl)iminopropan-2-yl]butane-2,3-diimine

dichloroiron;2-N-(2,6-dimethylphenyl)-3-N-[1-(2,6-dimethylphenyl)iminopropan-2-yl]butane-2,3-diimine (PubChem CID 18718485) has the molecular formula C23H29Cl2FeN3 and a molecular weight of 474.26 g/mol. Its IUPAC name is dichloroiron;2-N-(2,6-dimethylphenyl)-3-N-[1-(2,6-dimethylphenyl)iminopropan-2-yl]butane-2,3-diimine.

Molecular Properties

Compound Namedichloroiron;2-N-(2,6-dimethylphenyl)-3-N-[1-(2,6-dimethylphenyl)iminopropan-2-yl]butane-2,3-diimine
PubChem CID18718485
Molecular FormulaC23H29Cl2FeN3
Molecular Weight474.26 g/mol
Exact Mass473.11
IUPAC Namedichloroiron;2-N-(2,6-dimethylphenyl)-3-N-[1-(2,6-dimethylphenyl)iminopropan-2-yl]butane-2,3-diimine
SMILESCC(=N/C(C)/C=N/c1c(C)cccc1C)/C(C)=N/c1c(C)cccc1C.Cl[Fe]Cl
InChIInChI=1S/C23H29N3.2ClH.Fe/c1-15-10-8-11-16(2)22(15)24-14-19(5)25-20(6)21(7)26-23-17(3)12-9-13-18(23)4;;;/h8-14,19H,1-7H3;2*1H;/q;;;+2/p-2/b24-14+,25-20-,26-21+;;;
InChIKeyYHBLIQJXSRJICE-BCUHJXSDSA-L
XLogP7.64
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.26
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze dichloroiron;2-N-(2,6-dimethylphenyl)-3-N-[1-(2,6-dimethylphenyl)iminopropan-2-yl]butane-2,3-diimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dichloroiron;2-N-(2,6-dimethylphenyl)-3-N-[1-(2,6-dimethylphenyl)iminopropan-2-yl]butane-2,3-diimine?
The IUPAC name of dichloroiron;2-N-(2,6-dimethylphenyl)-3-N-[1-(2,6-dimethylphenyl)iminopropan-2-yl]butane-2,3-diimine (CID 18718485) is dichloroiron;2-N-(2,6-dimethylphenyl)-3-N-[1-(2,6-dimethylphenyl)iminopropan-2-yl]butane-2,3-diimine.
What is the SMILES notation for dichloroiron;2-N-(2,6-dimethylphenyl)-3-N-[1-(2,6-dimethylphenyl)iminopropan-2-yl]butane-2,3-diimine?
The canonical SMILES for dichloroiron;2-N-(2,6-dimethylphenyl)-3-N-[1-(2,6-dimethylphenyl)iminopropan-2-yl]butane-2,3-diimine is CC(=N/C(C)/C=N/c1c(C)cccc1C)/C(C)=N/c1c(C)cccc1C.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;2-N-(2,6-dimethylphenyl)-3-N-[1-(2,6-dimethylphenyl)iminopropan-2-yl]butane-2,3-diimine?
The InChIKey is YHBLIQJXSRJICE-BCUHJXSDSA-L. The full InChI is InChI=1S/C23H29N3.2ClH.Fe/c1-15-10-8-11-16(2)22(15)24-14-19(5)25-20(6)21(7)26-23-17(3)12-9-13-18(23)4;;;/h8-14,19H,1-7H3;2*1H;/q;;;+2/p-2/b24-14+,25-20-,26-21+;;;.
What are the key properties of dichloroiron;2-N-(2,6-dimethylphenyl)-3-N-[1-(2,6-dimethylphenyl)iminopropan-2-yl]butane-2,3-diimine?
dichloroiron;2-N-(2,6-dimethylphenyl)-3-N-[1-(2,6-dimethylphenyl)iminopropan-2-yl]butane-2,3-diimine has a molecular weight of 474.26 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;2-N-(2,6-dimethylphenyl)-3-N-[1-(2,6-dimethylphenyl)iminopropan-2-yl]butane-2,3-diimine is sourced from PubChem (CID 18718485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).