bis(dichloroiron);N-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]propan-2-yl]phenyl]-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine

C51H48Cl4F6Fe2N6 — CID 58660067

About bis(dichloroiron);N-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]propan-2-yl]phenyl]-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine

bis(dichloroiron);N-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]propan-2-yl]phenyl]-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine (PubChem CID 58660067) has the molecular formula C51H48Cl4F6Fe2N6 and a molecular weight of 1112.48 g/mol. Its IUPAC name is bis(dichloroiron);N-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]propan-2-yl]phenyl]-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine.

Molecular Properties

• Compound Name: bis(dichloroiron);N-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]propan-2-yl]phenyl]-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine
• PubChem CID: 58660067
• Molecular Formula: C51H48Cl4F6Fe2N6
• Molecular Weight: 1112.48 g/mol
• Exact Mass: 1110.13
• IUPAC Name: bis(dichloroiron);N-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]propan-2-yl]phenyl]-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine
• SMILES: C/C(=N\c1ccc(C(c2ccc(/N=C(\C)c3cccc(/C(C)=N/c4c(C)cc(C)cc4C)n3)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1cccc(/C(C)=N/c2c(C)cc(C)cc2C)n1.Cl[Fe]Cl.Cl[Fe]Cl
• InChI: InChI=1S/C51H48F6N6.4ClH.2Fe/c1-29-25-31(3)47(32(4)26-29)60-37(9)45-15-11-13-43(62-45)35(7)58-41-21-17-39(18-22-41)49(50(52,53)54,51(55,56)57)40-19-23-42(24-20-40)59-36(8)44-14-12-16-46(63-44)38(10)61-48-33(5)27-30(2)28-34(48)6;;;;;;/h11-28H,1-10H3;4*1H;;/q;;;;;2*+2/p-4/b58-35+,59-36+,60-37+,61-38+
• InChIKey: VEFKRZTVHRFLPQ-TVFPIINVSA-J
• XLogP: 17.05
• TPSA: 75.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1112.48
LogP ≤ 5	17.05
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);N-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]propan-2-yl]phenyl]-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine?

The IUPAC name of bis(dichloroiron);N-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]propan-2-yl]phenyl]-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine (CID 58660067) is bis(dichloroiron);N-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]propan-2-yl]phenyl]-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine.

What is the SMILES notation for bis(dichloroiron);N-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]propan-2-yl]phenyl]-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine?

The canonical SMILES for bis(dichloroiron);N-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]propan-2-yl]phenyl]-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine is C/C(=N\c1ccc(C(c2ccc(/N=C(\C)c3cccc(/C(C)=N/c4c(C)cc(C)cc4C)n3)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1cccc(/C(C)=N/c2c(C)cc(C)cc2C)n1.Cl[Fe]Cl.Cl[Fe]Cl.

What is the InChIKey of bis(dichloroiron);N-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]propan-2-yl]phenyl]-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine?

The InChIKey is VEFKRZTVHRFLPQ-TVFPIINVSA-J. The full InChI is InChI=1S/C51H48F6N6.4ClH.2Fe/c1-29-25-31(3)47(32(4)26-29)60-37(9)45-15-11-13-43(62-45)35(7)58-41-21-17-39(18-22-41)49(50(52,53)54,51(55,56)57)40-19-23-42(24-20-40)59-36(8)44-14-12-16-46(63-44)38(10)61-48-33(5)27-30(2)28-34(48)6;;;;;;/h11-28H,1-10H3;4*1H;;/q;;;;;2*+2/p-4/b58-35+,59-36+,60-37+,61-38+;;;;;;.

What are the key properties of bis(dichloroiron);N-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]propan-2-yl]phenyl]-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine?

bis(dichloroiron);N-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]propan-2-yl]phenyl]-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine has a molecular weight of 1112.48 g/mol, XLogP of 17.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(dichloroiron);N-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]propan-2-yl]phenyl]-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine is sourced from PubChem (CID 58660067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).