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

C26H32Cl2FeN4 — CID 140654192

IUPACdichloroiron;1-[1-methyl-2-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,4,6-trimethylphenyl)ethanimine
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1cn(C)c(/C(C)=N/c2c(C)cc(C)cc2C)n1.Cl[Fe]Cl
InChIInChI=1S/C26H32N4.2ClH.Fe/c1-15-10-17(3)24(18(4)11-15)27-21(7)23-14-30(9)26(29-23)22(8)28-25-19(5)12-16(2)13-20(25)6;;;/h10-14H,1-9H3;2*1H;/q;;;+2/p-2/b27-21+,28-22+;;;
InChIKeyUUQFDVPNWMYSHO-GBJOXJENSA-L
MW527.32 g/mol
LogP7.93
Rot. Bonds4

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

dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,4,6-trimethylphenyl)ethanimine (PubChem CID 140654192) has the molecular formula C26H32Cl2FeN4 and a molecular weight of 527.32 g/mol. Its IUPAC name is dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,4,6-trimethylphenyl)ethanimine.

Molecular Properties

Compound Namedichloroiron;1-[1-methyl-2-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,4,6-trimethylphenyl)ethanimine
PubChem CID140654192
Molecular FormulaC26H32Cl2FeN4
Molecular Weight527.32 g/mol
Exact Mass526.14
IUPAC Namedichloroiron;1-[1-methyl-2-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,4,6-trimethylphenyl)ethanimine
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1cn(C)c(/C(C)=N/c2c(C)cc(C)cc2C)n1.Cl[Fe]Cl
InChIInChI=1S/C26H32N4.2ClH.Fe/c1-15-10-17(3)24(18(4)11-15)27-21(7)23-14-30(9)26(29-23)22(8)28-25-19(5)12-16(2)13-20(25)6;;;/h10-14H,1-9H3;2*1H;/q;;;+2/p-2/b27-21+,28-22+;;;
InChIKeyUUQFDVPNWMYSHO-GBJOXJENSA-L
XLogP7.93
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.32
LogP ≤ 57.93
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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Related Compounds

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
1-[1-methyl-2-[C-methyl-N-(2,3,4,5,6-pentamethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,3,4,5,6-pentamethylphenyl)ethanimine
CID 130177778
1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron
CID 163240919
dichloroiron;1-[2-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 22968203
1-[4-chloro-6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;cobalt(2+);dichloride
CID 173242783
N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 59305956
dichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 140795238
1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;vanadium;trichloride
CID 173243756
carbanide;cobalt(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 59100370
N-methyl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine
CID 118102441
1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 58927853
dichloroiron;1-(6-quinoxalin-2-yl-2-pyridinyl)-N-(2,4,6-trimethylphenyl)ethanimine
CID 24741899

Frequently Asked Questions

What is the IUPAC name of dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,4,6-trimethylphenyl)ethanimine?
The IUPAC name of dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,4,6-trimethylphenyl)ethanimine (CID 140654192) is dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,4,6-trimethylphenyl)ethanimine.
What is the SMILES notation for dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,4,6-trimethylphenyl)ethanimine?
The canonical SMILES for dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,4,6-trimethylphenyl)ethanimine is C/C(=N\c1c(C)cc(C)cc1C)c1cn(C)c(/C(C)=N/c2c(C)cc(C)cc2C)n1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,4,6-trimethylphenyl)ethanimine?
The InChIKey is UUQFDVPNWMYSHO-GBJOXJENSA-L. The full InChI is InChI=1S/C26H32N4.2ClH.Fe/c1-15-10-17(3)24(18(4)11-15)27-21(7)23-14-30(9)26(29-23)22(8)28-25-19(5)12-16(2)13-20(25)6;;;/h10-14H,1-9H3;2*1H;/q;;;+2/p-2/b27-21+,28-22+;;;.
What are the key properties of dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,4,6-trimethylphenyl)ethanimine?
dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,4,6-trimethylphenyl)ethanimine has a molecular weight of 527.32 g/mol, XLogP of 7.93, 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-(2,4,6-trimethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,4,6-trimethylphenyl)ethanimine is sourced from PubChem (CID 140654192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).