N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;2,2-dimethylpropan-1-ol;iron

C30H39FeN3O — CID 171405736

IUPACN-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;2,2-dimethylpropan-1-ol;iron
SMILESC/C(=N\c1c(C)cccc1C)c1cccc(/C(C)=N/c2c(C)cccc2C)n1.CC(C)(C)CO.[Fe]
InChIInChI=1S/C25H27N3.C5H12O.Fe/c1-16-10-7-11-17(2)24(16)26-20(5)22-14-9-15-23(28-22)21(6)27-25-18(3)12-8-13-19(25)4;1-5(2,3)4-6;/h7-15H,1-6H3;6H,4H2,1-3H3;/b26-20+,27-21+;;
InChIKeyZGXNUVPKWJUJNY-RYIWROBHSA-N
MW513.51 g/mol
LogP7.62
Rot. Bonds4

About N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;2,2-dimethylpropan-1-ol;iron

N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;2,2-dimethylpropan-1-ol;iron (PubChem CID 171405736) has the molecular formula C30H39FeN3O and a molecular weight of 513.51 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;2,2-dimethylpropan-1-ol;iron.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;2,2-dimethylpropan-1-ol;iron
PubChem CID171405736
Molecular FormulaC30H39FeN3O
Molecular Weight513.51 g/mol
Exact Mass513.24
IUPAC NameN-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;2,2-dimethylpropan-1-ol;iron
SMILESC/C(=N\c1c(C)cccc1C)c1cccc(/C(C)=N/c2c(C)cccc2C)n1.CC(C)(C)CO.[Fe]
InChIInChI=1S/C25H27N3.C5H12O.Fe/c1-16-10-7-11-17(2)24(16)26-20(5)22-14-9-15-23(28-22)21(6)27-25-18(3)12-8-13-19(25)4;1-5(2,3)4-6;/h7-15H,1-6H3;6H,4H2,1-3H3;/b26-20+,27-21+;;
InChIKeyZGXNUVPKWJUJNY-RYIWROBHSA-N
XLogP7.62
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

chromium;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 175164835
N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium;trichloride
CID 173243974
N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichlorochromium
CID 72644654
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
cobalt;1-[6-[C-methyl-N-(2-methyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-methyl-6-propan-2-ylphenyl)ethanimine
CID 87859497
N-methyl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine
CID 118102441
dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine
CID 58667103
N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(3+);trichloride
CID 173243949
1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-phenylethanimine
CID 101458975
N-cyclopenta-2,4-dien-1-yl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine;cyclopentane;iron
CID 87824441
1-(8-bromoquinolin-2-yl)-N-(2,6-dimethylphenyl)ethanimine
CID 147373459

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;2,2-dimethylpropan-1-ol;iron?
The IUPAC name of N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;2,2-dimethylpropan-1-ol;iron (CID 171405736) is N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;2,2-dimethylpropan-1-ol;iron.
What is the SMILES notation for N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;2,2-dimethylpropan-1-ol;iron?
The canonical SMILES for N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;2,2-dimethylpropan-1-ol;iron is C/C(=N\c1c(C)cccc1C)c1cccc(/C(C)=N/c2c(C)cccc2C)n1.CC(C)(C)CO.[Fe].
What is the InChIKey of N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;2,2-dimethylpropan-1-ol;iron?
The InChIKey is ZGXNUVPKWJUJNY-RYIWROBHSA-N. The full InChI is InChI=1S/C25H27N3.C5H12O.Fe/c1-16-10-7-11-17(2)24(16)26-20(5)22-14-9-15-23(28-22)21(6)27-25-18(3)12-8-13-19(25)4;1-5(2,3)4-6;/h7-15H,1-6H3;6H,4H2,1-3H3;/b26-20+,27-21+;;.
What are the key properties of N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;2,2-dimethylpropan-1-ol;iron?
N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;2,2-dimethylpropan-1-ol;iron has a molecular weight of 513.51 g/mol, XLogP of 7.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;2,2-dimethylpropan-1-ol;iron is sourced from PubChem (CID 171405736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).