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

C51H54Cl4Fe2N6 — CID 58660070

IUPACbis(dichloroiron);N-(3,5-dimethylphenyl)-1-[6-[N-[4-[[4-[1-[6-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
SMILESC/C(=N\c1cc(C)cc(C)c1)c1cccc(/C(C)=N/c2c(C)cc(Cc3cc(C)c(/N=C(\C)c4cccc(/C(C)=N/c5cc(C)cc(C)c5)n4)c(C)c3)cc2C)n1.Cl[Fe]Cl.Cl[Fe]Cl
InChIInChI=1S/C51H54N6.4ClH.2Fe/c1-30-19-31(2)22-44(21-30)52-38(9)46-15-13-17-48(56-46)40(11)54-50-34(5)25-42(26-35(50)6)29-43-27-36(7)51(37(8)28-43)55-41(12)49-18-14-16-47(57-49)39(10)53-45-23-32(3)20-33(4)24-45;;;;;;/h13-28H,29H2,1-12H3;4*1H;;/q;;;;;2*+2/p-4/b52-38+,53-39+,54-40+,55-41+;;;;;;
InChIKeyAALVFKZFMHFCSB-YHLYBJHVSA-J
MW1004.54 g/mol
LogP15.85
Rot. Bonds10

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

bis(dichloroiron);N-(3,5-dimethylphenyl)-1-[6-[N-[4-[[4-[1-[6-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine (PubChem CID 58660070) has the molecular formula C51H54Cl4Fe2N6 and a molecular weight of 1004.54 g/mol. Its IUPAC name is bis(dichloroiron);N-(3,5-dimethylphenyl)-1-[6-[N-[4-[[4-[1-[6-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine.

Molecular Properties

Compound Namebis(dichloroiron);N-(3,5-dimethylphenyl)-1-[6-[N-[4-[[4-[1-[6-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
PubChem CID58660070
Molecular FormulaC51H54Cl4Fe2N6
Molecular Weight1004.54 g/mol
Exact Mass1002.19
IUPAC Namebis(dichloroiron);N-(3,5-dimethylphenyl)-1-[6-[N-[4-[[4-[1-[6-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
SMILESC/C(=N\c1cc(C)cc(C)c1)c1cccc(/C(C)=N/c2c(C)cc(Cc3cc(C)c(/N=C(\C)c4cccc(/C(C)=N/c5cc(C)cc(C)c5)n4)c(C)c3)cc2C)n1.Cl[Fe]Cl.Cl[Fe]Cl
InChIInChI=1S/C51H54N6.4ClH.2Fe/c1-30-19-31(2)22-44(21-30)52-38(9)46-15-13-17-48(56-46)40(11)54-50-34(5)25-42(26-35(50)6)29-43-27-36(7)51(37(8)28-43)55-41(12)49-18-14-16-47(57-49)39(10)53-45-23-32(3)20-33(4)24-45;;;;;;/h13-28H,29H2,1-12H3;4*1H;;/q;;;;;2*+2/p-4/b52-38+,53-39+,54-40+,55-41+;;;;;;
InChIKeyAALVFKZFMHFCSB-YHLYBJHVSA-J
XLogP15.85
TPSA75.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.54
LogP ≤ 515.85
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);N-(3,5-dimethylphenyl)-1-[6-[N-[4-[[4-[1-[6-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine with MolForge

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Related Compounds

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
1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron
CID 163240919
N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 59305956
1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-phenylethanimine
CID 101458975
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
bis(dichloroiron);N-(4-methylphenyl)-1-[6-[C-methyl-N-[2,3,5,6-tetramethyl-4-[1-[6-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]carbonimidoyl]-2-pyridinyl]ethanimine
CID 59979082
N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichloroiron
CID 157029122
dichloroiron;N-(4-icosoxy-3,5-diphenylphenyl)-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine
CID 158212649
1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;iron(2+);bis(methanidyl(trimethyl)-λ4-sulfane)
CID 157029121
chromium;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 175164835

Frequently Asked Questions

What is the IUPAC name of bis(dichloroiron);N-(3,5-dimethylphenyl)-1-[6-[N-[4-[[4-[1-[6-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine?
The IUPAC name of bis(dichloroiron);N-(3,5-dimethylphenyl)-1-[6-[N-[4-[[4-[1-[6-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine (CID 58660070) is bis(dichloroiron);N-(3,5-dimethylphenyl)-1-[6-[N-[4-[[4-[1-[6-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine.
What is the SMILES notation for bis(dichloroiron);N-(3,5-dimethylphenyl)-1-[6-[N-[4-[[4-[1-[6-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine?
The canonical SMILES for bis(dichloroiron);N-(3,5-dimethylphenyl)-1-[6-[N-[4-[[4-[1-[6-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine is C/C(=N\c1cc(C)cc(C)c1)c1cccc(/C(C)=N/c2c(C)cc(Cc3cc(C)c(/N=C(\C)c4cccc(/C(C)=N/c5cc(C)cc(C)c5)n4)c(C)c3)cc2C)n1.Cl[Fe]Cl.Cl[Fe]Cl.
What is the InChIKey of bis(dichloroiron);N-(3,5-dimethylphenyl)-1-[6-[N-[4-[[4-[1-[6-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine?
The InChIKey is AALVFKZFMHFCSB-YHLYBJHVSA-J. The full InChI is InChI=1S/C51H54N6.4ClH.2Fe/c1-30-19-31(2)22-44(21-30)52-38(9)46-15-13-17-48(56-46)40(11)54-50-34(5)25-42(26-35(50)6)29-43-27-36(7)51(37(8)28-43)55-41(12)49-18-14-16-47(57-49)39(10)53-45-23-32(3)20-33(4)24-45;;;;;;/h13-28H,29H2,1-12H3;4*1H;;/q;;;;;2*+2/p-4/b52-38+,53-39+,54-40+,55-41+;;;;;;.
What are the key properties of bis(dichloroiron);N-(3,5-dimethylphenyl)-1-[6-[N-[4-[[4-[1-[6-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine?
bis(dichloroiron);N-(3,5-dimethylphenyl)-1-[6-[N-[4-[[4-[1-[6-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine has a molecular weight of 1004.54 g/mol, XLogP of 15.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichloroiron);N-(3,5-dimethylphenyl)-1-[6-[N-[4-[[4-[1-[6-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine is sourced from PubChem (CID 58660070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).