bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine

C49H44Cl4F6Fe2N6 — CID 58660061

About bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine

bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine (PubChem CID 58660061) has the molecular formula C49H44Cl4F6Fe2N6 and a molecular weight of 1084.42 g/mol. Its IUPAC name is bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine.

Molecular Properties

• Compound Name: bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine
• PubChem CID: 58660061
• Molecular Formula: C49H44Cl4F6Fe2N6
• Molecular Weight: 1084.42 g/mol
• Exact Mass: 1082.10
• IUPAC Name: bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine
• SMILES: C/C(=N\c1ccc(C(F)(F)F)cc1)c1cccc(/C(C)=N/c2c(C)cc(Cc3cc(C)c(/N=C(\C)c4cccc(/C(C)=N/c5ccc(C(F)(F)F)cc5)n4)c(C)c3)cc2C)n1.Cl[Fe]Cl.Cl[Fe]Cl
• InChI: InChI=1S/C49H44F6N6.4ClH.2Fe/c1-28-23-36(24-29(2)46(28)58-34(7)44-13-9-11-42(60-44)32(5)56-40-19-15-38(16-20-40)48(50,51)52)27-37-25-30(3)47(31(4)26-37)59-35(8)45-14-10-12-43(61-45)33(6)57-41-21-17-39(18-22-41)49(53,54)55;;;;;;/h9-26H,27H2,1-8H3;4*1H;;/q;;;;;2*+2/p-4/b56-32+,57-33+,58-34+,59-35+
• InChIKey: IMXRYEXZCCTHBQ-PBPXEYFYSA-J
• XLogP: 16.65
• TPSA: 75.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.42
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine?

The IUPAC name of bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine (CID 58660061) is bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine.

What is the SMILES notation for bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine?

The canonical SMILES for bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine is C/C(=N\c1ccc(C(F)(F)F)cc1)c1cccc(/C(C)=N/c2c(C)cc(Cc3cc(C)c(/N=C(\C)c4cccc(/C(C)=N/c5ccc(C(F)(F)F)cc5)n4)c(C)c3)cc2C)n1.Cl[Fe]Cl.Cl[Fe]Cl.

What is the InChIKey of bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine?

The InChIKey is IMXRYEXZCCTHBQ-PBPXEYFYSA-J. The full InChI is InChI=1S/C49H44F6N6.4ClH.2Fe/c1-28-23-36(24-29(2)46(28)58-34(7)44-13-9-11-42(60-44)32(5)56-40-19-15-38(16-20-40)48(50,51)52)27-37-25-30(3)47(31(4)26-37)59-35(8)45-14-10-12-43(61-45)33(6)57-41-21-17-39(18-22-41)49(53,54)55;;;;;;/h9-26H,27H2,1-8H3;4*1H;;/q;;;;;2*+2/p-4/b56-32+,57-33+,58-34+,59-35+;;;;;;.

What are the key properties of bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine?

bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine has a molecular weight of 1084.42 g/mol, XLogP of 16.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine is sourced from PubChem (CID 58660061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).