N-(4-icosoxy-3,5-diphenylphenyl)-1-pyridin-3-ylethanimine;iron

C45H60FeN2O — CID 87867411

IUPACN-(4-icosoxy-3,5-diphenylphenyl)-1-pyridin-3-ylethanimine;iron
SMILESCCCCCCCCCCCCCCCCCCCCOc1c(-c2ccccc2)cc(/N=C(\C)c2cccnc2)cc1-c1ccccc1.[Fe]
InChIInChI=1S/C45H60N2O.Fe/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-34-48-45-43(39-28-22-20-23-29-39)35-42(36-44(45)40-30-24-21-25-31-40)47-38(2)41-32-27-33-46-37-41;/h20-25,27-33,35-37H,3-19,26,34H2,1-2H3;/b47-38+;
InChIKeyNHWCNFRVOVPTLI-MXHIGGSQSA-N
MW700.83 g/mol
LogP13.97
Rot. Bonds24

About N-(4-icosoxy-3,5-diphenylphenyl)-1-pyridin-3-ylethanimine;iron

N-(4-icosoxy-3,5-diphenylphenyl)-1-pyridin-3-ylethanimine;iron (PubChem CID 87867411) has the molecular formula C45H60FeN2O and a molecular weight of 700.83 g/mol. Its IUPAC name is N-(4-icosoxy-3,5-diphenylphenyl)-1-pyridin-3-ylethanimine;iron.

Molecular Properties

Compound NameN-(4-icosoxy-3,5-diphenylphenyl)-1-pyridin-3-ylethanimine;iron
PubChem CID87867411
Molecular FormulaC45H60FeN2O
Molecular Weight700.83 g/mol
Exact Mass700.41
IUPAC NameN-(4-icosoxy-3,5-diphenylphenyl)-1-pyridin-3-ylethanimine;iron
SMILESCCCCCCCCCCCCCCCCCCCCOc1c(-c2ccccc2)cc(/N=C(\C)c2cccnc2)cc1-c1ccccc1.[Fe]
InChIInChI=1S/C45H60N2O.Fe/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-34-48-45-43(39-28-22-20-23-29-39)35-42(36-44(45)40-30-24-21-25-31-40)47-38(2)41-32-27-33-46-37-41;/h20-25,27-33,35-37H,3-19,26,34H2,1-2H3;/b47-38+;
InChIKeyNHWCNFRVOVPTLI-MXHIGGSQSA-N
XLogP13.97
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.83
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dichloroiron;N-(4-icosoxy-3,5-diphenylphenyl)-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine
CID 158212649
N-(4-icosoxy-2-methylphenyl)ethanimine;N-(4-icosoxy-2-methylphenyl)-1-pyridin-3-ylethanimine;iron
CID 87864333
N-(3,5-dimethylphenyl)-1-pyridin-3-ylethanimine
CID 90830310
N-(3,5-ditert-butylphenyl)-1-pyridin-3-ylethanimine
CID 87864246
heptyl pyridine-3-carboxylate
CID 531638
3-octadecoxypyridine
CID 175800212
2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene
CID 132990475
3-(4-octoxyphenyl)pyridine
CID 90176946
[4-[(4-decoxyphenyl)diazenyl]phenyl] pyridine-3-carboxylate
CID 101147347
4-pentoxy-6-phenyl-2-pyridin-3-ylpyrimidine-5-carboxylic acid
CID 139881748
dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate
CID 102008253
N-(1-pyridin-3-ylethylideneamino)heptanamide
CID 4162270

Frequently Asked Questions

What is the IUPAC name of N-(4-icosoxy-3,5-diphenylphenyl)-1-pyridin-3-ylethanimine;iron?
The IUPAC name of N-(4-icosoxy-3,5-diphenylphenyl)-1-pyridin-3-ylethanimine;iron (CID 87867411) is N-(4-icosoxy-3,5-diphenylphenyl)-1-pyridin-3-ylethanimine;iron.
What is the SMILES notation for N-(4-icosoxy-3,5-diphenylphenyl)-1-pyridin-3-ylethanimine;iron?
The canonical SMILES for N-(4-icosoxy-3,5-diphenylphenyl)-1-pyridin-3-ylethanimine;iron is CCCCCCCCCCCCCCCCCCCCOc1c(-c2ccccc2)cc(/N=C(\C)c2cccnc2)cc1-c1ccccc1.[Fe].
What is the InChIKey of N-(4-icosoxy-3,5-diphenylphenyl)-1-pyridin-3-ylethanimine;iron?
The InChIKey is NHWCNFRVOVPTLI-MXHIGGSQSA-N. The full InChI is InChI=1S/C45H60N2O.Fe/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-34-48-45-43(39-28-22-20-23-29-39)35-42(36-44(45)40-30-24-21-25-31-40)47-38(2)41-32-27-33-46-37-41;/h20-25,27-33,35-37H,3-19,26,34H2,1-2H3;/b47-38+;.
What are the key properties of N-(4-icosoxy-3,5-diphenylphenyl)-1-pyridin-3-ylethanimine;iron?
N-(4-icosoxy-3,5-diphenylphenyl)-1-pyridin-3-ylethanimine;iron has a molecular weight of 700.83 g/mol, XLogP of 13.97, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-icosoxy-3,5-diphenylphenyl)-1-pyridin-3-ylethanimine;iron is sourced from PubChem (CID 87867411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).