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

C41H40Cl4F2Fe2N6 — CID 59979058

IUPACbis(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
SMILESC/C(=N\c1ccc(C)c(F)c1)c1cccc(/C(C)=N/c2cc(C)c(/N=C(\C)c3cccc(/C(C)=N/c4ccc(C)c(F)c4)n3)c(C)c2C)n1.Cl[Fe]Cl.Cl[Fe]Cl
InChIInChI=1S/C41H40F2N6.4ClH.2Fe/c1-23-16-18-32(21-34(23)42)44-28(6)36-12-10-14-38(48-36)30(8)46-40-20-25(3)41(27(5)26(40)4)47-31(9)39-15-11-13-37(49-39)29(7)45-33-19-17-24(2)35(43)22-33;;;;;;/h10-22H,1-9H3;4*1H;;/q;;;;;2*+2/p-4/b44-28+,45-29+,46-30+,47-31+;;;;;;
InChIKeyNYIZWANGEAJWBG-CZOJXHOMSA-J
MW908.31 g/mol
LogP13.61
Rot. Bonds8

About 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

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 (PubChem CID 59979058) has the molecular formula C41H40Cl4F2Fe2N6 and a molecular weight of 908.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID59979058
Molecular FormulaC41H40Cl4F2Fe2N6
Molecular Weight908.31 g/mol
Exact Mass906.07
IUPAC Namebis(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
SMILESC/C(=N\c1ccc(C)c(F)c1)c1cccc(/C(C)=N/c2cc(C)c(/N=C(\C)c3cccc(/C(C)=N/c4ccc(C)c(F)c4)n3)c(C)c2C)n1.Cl[Fe]Cl.Cl[Fe]Cl
InChIInChI=1S/C41H40F2N6.4ClH.2Fe/c1-23-16-18-32(21-34(23)42)44-28(6)36-12-10-14-38(48-36)30(8)46-40-20-25(3)41(27(5)26(40)4)47-31(9)39-15-11-13-37(49-39)29(7)45-33-19-17-24(2)35(43)22-33;;;;;;/h10-22H,1-9H3;4*1H;;/q;;;;;2*+2/p-4/b44-28+,45-29+,46-30+,47-31+;;;;;;
InChIKeyNYIZWANGEAJWBG-CZOJXHOMSA-J
XLogP13.61
TPSA75.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.31
LogP ≤ 513.61
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-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 with MolForge

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Related Compounds

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;dichloroiron
CID 59305956
N-[4-[1-[6-[N-(2,5-difluorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]-1-[6-[N-(5-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 126651824
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
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
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
dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine
CID 58667103
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-(4-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 23569042

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=N\c1ccc(C)c(F)c1)c1cccc(/C(C)=N/c2cc(C)c(/N=C(\C)c3cccc(/C(C)=N/c4ccc(C)c(F)c4)n3)c(C)c2C)n1.Cl[Fe]Cl.Cl[Fe]Cl.
What is the InChIKey of 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?
The InChIKey is NYIZWANGEAJWBG-CZOJXHOMSA-J. The full InChI is InChI=1S/C41H40F2N6.4ClH.2Fe/c1-23-16-18-32(21-34(23)42)44-28(6)36-12-10-14-38(48-36)30(8)46-40-20-25(3)41(27(5)26(40)4)47-31(9)39-15-11-13-37(49-39)29(7)45-33-19-17-24(2)35(43)22-33;;;;;;/h10-22H,1-9H3;4*1H;;/q;;;;;2*+2/p-4/b44-28+,45-29+,46-30+,47-31+;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 908.31 g/mol, XLogP of 13.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59979058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).