dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,3,5,6-tetramethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,3,5,6-tetramethylphenyl)ethanimine

C28H36Cl2FeN4 — CID 140654176

IUPACdichloroiron;1-[1-methyl-2-[C-methyl-N-(2,3,5,6-tetramethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,3,5,6-tetramethylphenyl)ethanimine
SMILESC/C(=N\c1c(C)c(C)cc(C)c1C)c1cn(C)c(/C(C)=N/c2c(C)c(C)cc(C)c2C)n1.Cl[Fe]Cl
InChIInChI=1S/C28H36N4.2ClH.Fe/c1-15-12-16(2)20(6)26(19(15)5)29-23(9)25-14-32(11)28(31-25)24(10)30-27-21(7)17(3)13-18(4)22(27)8;;;/h12-14H,1-11H3;2*1H;/q;;;+2/p-2/b29-23+,30-24+;;;
InChIKeyZVDIPQYKGNEKHS-ZRHFWBQCSA-L
MW555.38 g/mol
LogP8.55
Rot. Bonds4

About dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,3,5,6-tetramethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,3,5,6-tetramethylphenyl)ethanimine

dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,3,5,6-tetramethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,3,5,6-tetramethylphenyl)ethanimine (PubChem CID 140654176) has the molecular formula C28H36Cl2FeN4 and a molecular weight of 555.38 g/mol. Its IUPAC name is dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,3,5,6-tetramethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,3,5,6-tetramethylphenyl)ethanimine.

Molecular Properties

Compound Namedichloroiron;1-[1-methyl-2-[C-methyl-N-(2,3,5,6-tetramethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,3,5,6-tetramethylphenyl)ethanimine
PubChem CID140654176
Molecular FormulaC28H36Cl2FeN4
Molecular Weight555.38 g/mol
Exact Mass554.17
IUPAC Namedichloroiron;1-[1-methyl-2-[C-methyl-N-(2,3,5,6-tetramethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,3,5,6-tetramethylphenyl)ethanimine
SMILESC/C(=N\c1c(C)c(C)cc(C)c1C)c1cn(C)c(/C(C)=N/c2c(C)c(C)cc(C)c2C)n1.Cl[Fe]Cl
InChIInChI=1S/C28H36N4.2ClH.Fe/c1-15-12-16(2)20(6)26(19(15)5)29-23(9)25-14-32(11)28(31-25)24(10)30-27-21(7)17(3)13-18(4)22(27)8;;;/h12-14H,1-11H3;2*1H;/q;;;+2/p-2/b29-23+,30-24+;;;
InChIKeyZVDIPQYKGNEKHS-ZRHFWBQCSA-L
XLogP8.55
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.38
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,3,5,6-tetramethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,3,5,6-tetramethylphenyl)ethanimine?
The IUPAC name of dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,3,5,6-tetramethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,3,5,6-tetramethylphenyl)ethanimine (CID 140654176) is dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,3,5,6-tetramethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,3,5,6-tetramethylphenyl)ethanimine.
What is the SMILES notation for dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,3,5,6-tetramethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,3,5,6-tetramethylphenyl)ethanimine?
The canonical SMILES for dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,3,5,6-tetramethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,3,5,6-tetramethylphenyl)ethanimine is C/C(=N\c1c(C)c(C)cc(C)c1C)c1cn(C)c(/C(C)=N/c2c(C)c(C)cc(C)c2C)n1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,3,5,6-tetramethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,3,5,6-tetramethylphenyl)ethanimine?
The InChIKey is ZVDIPQYKGNEKHS-ZRHFWBQCSA-L. The full InChI is InChI=1S/C28H36N4.2ClH.Fe/c1-15-12-16(2)20(6)26(19(15)5)29-23(9)25-14-32(11)28(31-25)24(10)30-27-21(7)17(3)13-18(4)22(27)8;;;/h12-14H,1-11H3;2*1H;/q;;;+2/p-2/b29-23+,30-24+;;;.
What are the key properties of dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,3,5,6-tetramethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,3,5,6-tetramethylphenyl)ethanimine?
dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,3,5,6-tetramethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,3,5,6-tetramethylphenyl)ethanimine has a molecular weight of 555.38 g/mol, XLogP of 8.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,3,5,6-tetramethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,3,5,6-tetramethylphenyl)ethanimine is sourced from PubChem (CID 140654176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).