dichloroiron;1-phenyl-N'-[2-phenyl-2-(2,4,6-trimethylphenyl)iminoethyl]-N-(2,4,6-trimethylphenyl)ethane-1,2-diimine

C34H35Cl2FeN3 — CID 18718507

IUPACdichloroiron;1-phenyl-N'-[2-phenyl-2-(2,4,6-trimethylphenyl)iminoethyl]-N-(2,4,6-trimethylphenyl)ethane-1,2-diimine
SMILESCc1cc(C)c(/N=C(/C=N\C/C(=N/c2c(C)cc(C)cc2C)c2ccccc2)c2ccccc2)c(C)c1.Cl[Fe]Cl
InChIInChI=1S/C34H35N3.2ClH.Fe/c1-23-17-25(3)33(26(4)18-23)36-31(29-13-9-7-10-14-29)21-35-22-32(30-15-11-8-12-16-30)37-34-27(5)19-24(2)20-28(34)6;;;/h7-21H,22H2,1-6H3;2*1H;/q;;;+2/p-2/b35-21-,36-31-,37-32-;;;
InChIKeyIFYBFFCJBCCRNU-JGBURJBASA-L
MW612.43 g/mol
LogP9.93
Rot. Bonds7

About dichloroiron;1-phenyl-N'-[2-phenyl-2-(2,4,6-trimethylphenyl)iminoethyl]-N-(2,4,6-trimethylphenyl)ethane-1,2-diimine

dichloroiron;1-phenyl-N'-[2-phenyl-2-(2,4,6-trimethylphenyl)iminoethyl]-N-(2,4,6-trimethylphenyl)ethane-1,2-diimine (PubChem CID 18718507) has the molecular formula C34H35Cl2FeN3 and a molecular weight of 612.43 g/mol. Its IUPAC name is dichloroiron;1-phenyl-N'-[2-phenyl-2-(2,4,6-trimethylphenyl)iminoethyl]-N-(2,4,6-trimethylphenyl)ethane-1,2-diimine.

Molecular Properties

Compound Namedichloroiron;1-phenyl-N'-[2-phenyl-2-(2,4,6-trimethylphenyl)iminoethyl]-N-(2,4,6-trimethylphenyl)ethane-1,2-diimine
PubChem CID18718507
Molecular FormulaC34H35Cl2FeN3
Molecular Weight612.43 g/mol
Exact Mass611.16
IUPAC Namedichloroiron;1-phenyl-N'-[2-phenyl-2-(2,4,6-trimethylphenyl)iminoethyl]-N-(2,4,6-trimethylphenyl)ethane-1,2-diimine
SMILESCc1cc(C)c(/N=C(/C=N\C/C(=N/c2c(C)cc(C)cc2C)c2ccccc2)c2ccccc2)c(C)c1.Cl[Fe]Cl
InChIInChI=1S/C34H35N3.2ClH.Fe/c1-23-17-25(3)33(26(4)18-23)36-31(29-13-9-7-10-14-29)21-35-22-32(30-15-11-8-12-16-30)37-34-27(5)19-24(2)20-28(34)6;;;/h7-21H,22H2,1-6H3;2*1H;/q;;;+2/p-2/b35-21-,36-31-,37-32-;;;
InChIKeyIFYBFFCJBCCRNU-JGBURJBASA-L
XLogP9.93
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.43
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,2-diphenyl-N-(2,4,6-trimethylphenyl)ethanimine
CID 58339608
dichloroiron;1-phenyl-1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)methanimine
CID 22968219
dichloroiron;1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 22968224
dichloroiron;(E)-1-[5-[(E)-C-methyl-N-triphenylsilylcarbonimidoyl]furan-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 20701761
1-phenyl-N-(2,4,6-trimethylphenyl)-1-[1,3,4-trimethyl-5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrrol-2-yl]methanimine
CID 18719151
dichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 140795238
1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron
CID 163240919
1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-phenylethanimine
CID 101458975
2-diphenylphosphanyl-2-methyl-1-phenyl-N-(2,4,6-trimethylphenyl)propan-1-imine
CID 6396181
N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 59305956
dichloroiron;(E)-N-pyridin-2-yl-1-[5-[(2,4,6-trimethylphenyl)iminomethyl]furan-2-yl]methanimine
CID 20702025
dichloroiron;1-[2-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 22968203

Frequently Asked Questions

What is the IUPAC name of dichloroiron;1-phenyl-N'-[2-phenyl-2-(2,4,6-trimethylphenyl)iminoethyl]-N-(2,4,6-trimethylphenyl)ethane-1,2-diimine?
The IUPAC name of dichloroiron;1-phenyl-N'-[2-phenyl-2-(2,4,6-trimethylphenyl)iminoethyl]-N-(2,4,6-trimethylphenyl)ethane-1,2-diimine (CID 18718507) is dichloroiron;1-phenyl-N'-[2-phenyl-2-(2,4,6-trimethylphenyl)iminoethyl]-N-(2,4,6-trimethylphenyl)ethane-1,2-diimine.
What is the SMILES notation for dichloroiron;1-phenyl-N'-[2-phenyl-2-(2,4,6-trimethylphenyl)iminoethyl]-N-(2,4,6-trimethylphenyl)ethane-1,2-diimine?
The canonical SMILES for dichloroiron;1-phenyl-N'-[2-phenyl-2-(2,4,6-trimethylphenyl)iminoethyl]-N-(2,4,6-trimethylphenyl)ethane-1,2-diimine is Cc1cc(C)c(/N=C(/C=N\C/C(=N/c2c(C)cc(C)cc2C)c2ccccc2)c2ccccc2)c(C)c1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;1-phenyl-N'-[2-phenyl-2-(2,4,6-trimethylphenyl)iminoethyl]-N-(2,4,6-trimethylphenyl)ethane-1,2-diimine?
The InChIKey is IFYBFFCJBCCRNU-JGBURJBASA-L. The full InChI is InChI=1S/C34H35N3.2ClH.Fe/c1-23-17-25(3)33(26(4)18-23)36-31(29-13-9-7-10-14-29)21-35-22-32(30-15-11-8-12-16-30)37-34-27(5)19-24(2)20-28(34)6;;;/h7-21H,22H2,1-6H3;2*1H;/q;;;+2/p-2/b35-21-,36-31-,37-32-;;;.
What are the key properties of dichloroiron;1-phenyl-N'-[2-phenyl-2-(2,4,6-trimethylphenyl)iminoethyl]-N-(2,4,6-trimethylphenyl)ethane-1,2-diimine?
dichloroiron;1-phenyl-N'-[2-phenyl-2-(2,4,6-trimethylphenyl)iminoethyl]-N-(2,4,6-trimethylphenyl)ethane-1,2-diimine has a molecular weight of 612.43 g/mol, XLogP of 9.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;1-phenyl-N'-[2-phenyl-2-(2,4,6-trimethylphenyl)iminoethyl]-N-(2,4,6-trimethylphenyl)ethane-1,2-diimine is sourced from PubChem (CID 18718507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).