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

C42H44Cl4Fe2N6 — CID 59979082

IUPACbis(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
SMILESC/C(=N\c1ccc(C)cc1)c1cccc(/C(C)=N/c2c(C)c(C)c(/N=C(\C)c3cccc(/C(C)=N/c4ccc(C)cc4)n3)c(C)c2C)n1.Cl[Fe]Cl.Cl[Fe]Cl
InChIInChI=1S/C42H44N6.4ClH.2Fe/c1-25-17-21-35(22-18-25)43-31(7)37-13-11-15-39(47-37)33(9)45-41-27(3)29(5)42(30(6)28(41)4)46-34(10)40-16-12-14-38(48-40)32(8)44-36-23-19-26(2)20-24-36;;;;;;/h11-24H,1-10H3;4*1H;;/q;;;;;2*+2/p-4/b43-31+,44-32+,45-33+,46-34+;;;;;;
InChIKeyHTZFQAHWZJJSLT-PRKOADPOSA-J
MW886.36 g/mol
LogP13.64
Rot. Bonds8

About 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

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 (PubChem CID 59979082) has the molecular formula C42H44Cl4Fe2N6 and a molecular weight of 886.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID59979082
Molecular FormulaC42H44Cl4Fe2N6
Molecular Weight886.36 g/mol
Exact Mass884.11
IUPAC Namebis(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
SMILESC/C(=N\c1ccc(C)cc1)c1cccc(/C(C)=N/c2c(C)c(C)c(/N=C(\C)c3cccc(/C(C)=N/c4ccc(C)cc4)n3)c(C)c2C)n1.Cl[Fe]Cl.Cl[Fe]Cl
InChIInChI=1S/C42H44N6.4ClH.2Fe/c1-25-17-21-35(22-18-25)43-31(7)37-13-11-15-39(47-37)33(9)45-41-27(3)29(5)42(30(6)28(41)4)46-34(10)40-16-12-14-38(48-40)32(8)44-36-23-19-26(2)20-24-36;;;;;;/h11-24H,1-10H3;4*1H;;/q;;;;;2*+2/p-4/b43-31+,44-32+,45-33+,46-34+;;;;;;
InChIKeyHTZFQAHWZJJSLT-PRKOADPOSA-J
XLogP13.64
TPSA75.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.36
LogP ≤ 513.64
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-(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 with MolForge

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Related Compounds

cobalt(3+);1-[6-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-2-pyridinyl]-N-(4-methylphenyl)ethanimine;trichloride
CID 173244874
N-(2-chloro-3,4,5,6-tetramethylphenyl)-1-[6-[N-(2-chloro-3,4,5,6-tetramethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 169189413
N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 59305956
1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron
CID 163240919
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
bis(dichloroiron);N-(3-fluoro-4-methylphenyl)-1-[6-[N-[4-[1-[6-[N-(3-fluoro-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-2,3,5-trimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 59979058
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
1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-phenylethanimine
CID 101458975
N-(4-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 23569042
dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine
CID 58667103
chromium;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 175164835
4-[1-[6-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-N,N-dimethylaniline
CID 90737220

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=N\c1ccc(C)cc1)c1cccc(/C(C)=N/c2c(C)c(C)c(/N=C(\C)c3cccc(/C(C)=N/c4ccc(C)cc4)n3)c(C)c2C)n1.Cl[Fe]Cl.Cl[Fe]Cl.
What is the InChIKey of 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?
The InChIKey is HTZFQAHWZJJSLT-PRKOADPOSA-J. The full InChI is InChI=1S/C42H44N6.4ClH.2Fe/c1-25-17-21-35(22-18-25)43-31(7)37-13-11-15-39(47-37)33(9)45-41-27(3)29(5)42(30(6)28(41)4)46-34(10)40-16-12-14-38(48-40)32(8)44-36-23-19-26(2)20-24-36;;;;;;/h11-24H,1-10H3;4*1H;;/q;;;;;2*+2/p-4/b43-31+,44-32+,45-33+,46-34+;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 886.36 g/mol, XLogP of 13.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59979082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).