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

C53H58Cl4Fe2N6 — CID 143095305

IUPACbis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-(4-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(4-propan-2-ylphenyl)ethanimine
SMILESC/C(=N\c1ccc(C(C)C)cc1)c1cccc(/C(C)=N/c2c(C)cc(Cc3cc(C)c(/N=C(\C)c4cccc(/C(C)=N/c5ccc(C(C)C)cc5)n4)c(C)c3)cc2C)n1.Cl[Fe]Cl.Cl[Fe]Cl
InChIInChI=1S/C53H58N6.4ClH.2Fe/c1-32(2)44-19-23-46(24-20-44)54-38(9)48-15-13-17-50(58-48)40(11)56-52-34(5)27-42(28-35(52)6)31-43-29-36(7)53(37(8)30-43)57-41(12)51-18-14-16-49(59-51)39(10)55-47-25-21-45(22-26-47)33(3)4;;;;;;/h13-30,32-33H,31H2,1-12H3;4*1H;;/q;;;;;2*+2/p-4/b54-38+,55-39+,56-40+,57-41+;;;;;;
InChIKeyBDPIZNKSAYQVDW-WLBTYHDRSA-J
MW1032.59 g/mol
LogP16.86
Rot. Bonds12

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

bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-(4-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(4-propan-2-ylphenyl)ethanimine (PubChem CID 143095305) has the molecular formula C53H58Cl4Fe2N6 and a molecular weight of 1032.59 g/mol. Its IUPAC name is bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-(4-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(4-propan-2-ylphenyl)ethanimine.

Molecular Properties

Compound Namebis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-(4-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(4-propan-2-ylphenyl)ethanimine
PubChem CID143095305
Molecular FormulaC53H58Cl4Fe2N6
Molecular Weight1032.59 g/mol
Exact Mass1030.22
IUPAC Namebis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-(4-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(4-propan-2-ylphenyl)ethanimine
SMILESC/C(=N\c1ccc(C(C)C)cc1)c1cccc(/C(C)=N/c2c(C)cc(Cc3cc(C)c(/N=C(\C)c4cccc(/C(C)=N/c5ccc(C(C)C)cc5)n4)c(C)c3)cc2C)n1.Cl[Fe]Cl.Cl[Fe]Cl
InChIInChI=1S/C53H58N6.4ClH.2Fe/c1-32(2)44-19-23-46(24-20-44)54-38(9)48-15-13-17-50(58-48)40(11)56-52-34(5)27-42(28-35(52)6)31-43-29-36(7)53(37(8)30-43)57-41(12)51-18-14-16-49(59-51)39(10)55-47-25-21-45(22-26-47)33(3)4;;;;;;/h13-30,32-33H,31H2,1-12H3;4*1H;;/q;;;;;2*+2/p-4/b54-38+,55-39+,56-40+,57-41+;;;;;;
InChIKeyBDPIZNKSAYQVDW-WLBTYHDRSA-J
XLogP16.86
TPSA75.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.59
LogP ≤ 516.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(4-propan-2-ylphenyl)ethanimine?
The IUPAC name of bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-(4-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(4-propan-2-ylphenyl)ethanimine (CID 143095305) is bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-(4-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(4-propan-2-ylphenyl)ethanimine.
What is the SMILES notation for bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-(4-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(4-propan-2-ylphenyl)ethanimine?
The canonical SMILES for bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-(4-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(4-propan-2-ylphenyl)ethanimine is C/C(=N\c1ccc(C(C)C)cc1)c1cccc(/C(C)=N/c2c(C)cc(Cc3cc(C)c(/N=C(\C)c4cccc(/C(C)=N/c5ccc(C(C)C)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-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(4-propan-2-ylphenyl)ethanimine?
The InChIKey is BDPIZNKSAYQVDW-WLBTYHDRSA-J. The full InChI is InChI=1S/C53H58N6.4ClH.2Fe/c1-32(2)44-19-23-46(24-20-44)54-38(9)48-15-13-17-50(58-48)40(11)56-52-34(5)27-42(28-35(52)6)31-43-29-36(7)53(37(8)30-43)57-41(12)51-18-14-16-49(59-51)39(10)55-47-25-21-45(22-26-47)33(3)4;;;;;;/h13-30,32-33H,31H2,1-12H3;4*1H;;/q;;;;;2*+2/p-4/b54-38+,55-39+,56-40+,57-41+;;;;;;.
What are the key properties of bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-(4-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(4-propan-2-ylphenyl)ethanimine?
bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-(4-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(4-propan-2-ylphenyl)ethanimine has a molecular weight of 1032.59 g/mol, XLogP of 16.86, 12 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-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(4-propan-2-ylphenyl)ethanimine is sourced from PubChem (CID 143095305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).