iron;bis(propan-2-one);N-(2-propan-2-ylphenyl)-1-[6-[(2-propan-2-ylphenyl)iminomethyl]-2-pyridinyl]methanimine

C31H39FeN3O2 — CID 175270466

IUPACiron;bis(propan-2-one);N-(2-propan-2-ylphenyl)-1-[6-[(2-propan-2-ylphenyl)iminomethyl]-2-pyridinyl]methanimine
SMILESCC(C)=O.CC(C)=O.CC(C)c1ccccc1/N=C/c1cccc(/C=N/c2ccccc2C(C)C)n1.[Fe]
InChIInChI=1S/C25H27N3.2C3H6O.Fe/c1-18(2)22-12-5-7-14-24(22)26-16-20-10-9-11-21(28-20)17-27-25-15-8-6-13-23(25)19(3)4;2*1-3(2)4;/h5-19H,1-4H3;2*1-2H3;/b26-16+,27-17+;;;
InChIKeyGTEKCOIVHJUUFF-BESLYOMGSA-N
MW541.52 g/mol
LogP8.02
Rot. Bonds6

About iron;bis(propan-2-one);N-(2-propan-2-ylphenyl)-1-[6-[(2-propan-2-ylphenyl)iminomethyl]-2-pyridinyl]methanimine

iron;bis(propan-2-one);N-(2-propan-2-ylphenyl)-1-[6-[(2-propan-2-ylphenyl)iminomethyl]-2-pyridinyl]methanimine (PubChem CID 175270466) has the molecular formula C31H39FeN3O2 and a molecular weight of 541.52 g/mol. Its IUPAC name is iron;bis(propan-2-one);N-(2-propan-2-ylphenyl)-1-[6-[(2-propan-2-ylphenyl)iminomethyl]-2-pyridinyl]methanimine.

Molecular Properties

Compound Nameiron;bis(propan-2-one);N-(2-propan-2-ylphenyl)-1-[6-[(2-propan-2-ylphenyl)iminomethyl]-2-pyridinyl]methanimine
PubChem CID175270466
Molecular FormulaC31H39FeN3O2
Molecular Weight541.52 g/mol
Exact Mass541.24
IUPAC Nameiron;bis(propan-2-one);N-(2-propan-2-ylphenyl)-1-[6-[(2-propan-2-ylphenyl)iminomethyl]-2-pyridinyl]methanimine
SMILESCC(C)=O.CC(C)=O.CC(C)c1ccccc1/N=C/c1cccc(/C=N/c2ccccc2C(C)C)n1.[Fe]
InChIInChI=1S/C25H27N3.2C3H6O.Fe/c1-18(2)22-12-5-7-14-24(22)26-16-20-10-9-11-21(28-20)17-27-25-15-8-6-13-23(25)19(3)4;2*1-3(2)4;/h5-19H,1-4H3;2*1-2H3;/b26-16+,27-17+;;;
InChIKeyGTEKCOIVHJUUFF-BESLYOMGSA-N
XLogP8.02
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.52
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron;bis(propan-2-one);N-(2-propan-2-ylphenyl)-1-[6-[(2-propan-2-ylphenyl)iminomethyl]-2-pyridinyl]methanimine?
The IUPAC name of iron;bis(propan-2-one);N-(2-propan-2-ylphenyl)-1-[6-[(2-propan-2-ylphenyl)iminomethyl]-2-pyridinyl]methanimine (CID 175270466) is iron;bis(propan-2-one);N-(2-propan-2-ylphenyl)-1-[6-[(2-propan-2-ylphenyl)iminomethyl]-2-pyridinyl]methanimine.
What is the SMILES notation for iron;bis(propan-2-one);N-(2-propan-2-ylphenyl)-1-[6-[(2-propan-2-ylphenyl)iminomethyl]-2-pyridinyl]methanimine?
The canonical SMILES for iron;bis(propan-2-one);N-(2-propan-2-ylphenyl)-1-[6-[(2-propan-2-ylphenyl)iminomethyl]-2-pyridinyl]methanimine is CC(C)=O.CC(C)=O.CC(C)c1ccccc1/N=C/c1cccc(/C=N/c2ccccc2C(C)C)n1.[Fe].
What is the InChIKey of iron;bis(propan-2-one);N-(2-propan-2-ylphenyl)-1-[6-[(2-propan-2-ylphenyl)iminomethyl]-2-pyridinyl]methanimine?
The InChIKey is GTEKCOIVHJUUFF-BESLYOMGSA-N. The full InChI is InChI=1S/C25H27N3.2C3H6O.Fe/c1-18(2)22-12-5-7-14-24(22)26-16-20-10-9-11-21(28-20)17-27-25-15-8-6-13-23(25)19(3)4;2*1-3(2)4;/h5-19H,1-4H3;2*1-2H3;/b26-16+,27-17+;;;.
What are the key properties of iron;bis(propan-2-one);N-(2-propan-2-ylphenyl)-1-[6-[(2-propan-2-ylphenyl)iminomethyl]-2-pyridinyl]methanimine?
iron;bis(propan-2-one);N-(2-propan-2-ylphenyl)-1-[6-[(2-propan-2-ylphenyl)iminomethyl]-2-pyridinyl]methanimine has a molecular weight of 541.52 g/mol, XLogP of 8.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iron;bis(propan-2-one);N-(2-propan-2-ylphenyl)-1-[6-[(2-propan-2-ylphenyl)iminomethyl]-2-pyridinyl]methanimine is sourced from PubChem (CID 175270466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).