bis(dichloroiron);bis(N-(2,6-diethylphenyl)-1-(1,10-phenanthrolin-2-yl)methanimine)

C46H42Cl4Fe2N6 — CID 158218037

IUPACbis(dichloroiron);bis(N-(2,6-diethylphenyl)-1-(1,10-phenanthrolin-2-yl)methanimine)
SMILESCCc1cccc(CC)c1/N=C/c1ccc2ccc3cccnc3c2n1.CCc1cccc(CC)c1/N=C/c1ccc2ccc3cccnc3c2n1.Cl[Fe]Cl.Cl[Fe]Cl
InChIInChI=1S/2C23H21N3.4ClH.2Fe/c2*1-3-16-7-5-8-17(4-2)21(16)25-15-20-13-12-19-11-10-18-9-6-14-24-22(18)23(19)26-20;;;;;;/h2*5-15H,3-4H2,1-2H3;4*1H;;/q;;;;;;2*+2/p-4/b2*25-15+;;;;;;
InChIKeyGCXBJLIUPKUOCA-HXYKOZTJSA-J
MW932.39 g/mol
LogP14.07
Rot. Bonds8

About bis(dichloroiron);bis(N-(2,6-diethylphenyl)-1-(1,10-phenanthrolin-2-yl)methanimine)

bis(dichloroiron);bis(N-(2,6-diethylphenyl)-1-(1,10-phenanthrolin-2-yl)methanimine) (PubChem CID 158218037) has the molecular formula C46H42Cl4Fe2N6 and a molecular weight of 932.39 g/mol. Its IUPAC name is bis(dichloroiron);bis(N-(2,6-diethylphenyl)-1-(1,10-phenanthrolin-2-yl)methanimine).

Molecular Properties

Compound Namebis(dichloroiron);bis(N-(2,6-diethylphenyl)-1-(1,10-phenanthrolin-2-yl)methanimine)
PubChem CID158218037
Molecular FormulaC46H42Cl4Fe2N6
Molecular Weight932.39 g/mol
Exact Mass930.09
IUPAC Namebis(dichloroiron);bis(N-(2,6-diethylphenyl)-1-(1,10-phenanthrolin-2-yl)methanimine)
SMILESCCc1cccc(CC)c1/N=C/c1ccc2ccc3cccnc3c2n1.CCc1cccc(CC)c1/N=C/c1ccc2ccc3cccnc3c2n1.Cl[Fe]Cl.Cl[Fe]Cl
InChIInChI=1S/2C23H21N3.4ClH.2Fe/c2*1-3-16-7-5-8-17(4-2)21(16)25-15-20-13-12-19-11-10-18-9-6-14-24-22(18)23(19)26-20;;;;;;/h2*5-15H,3-4H2,1-2H3;4*1H;;/q;;;;;;2*+2/p-4/b2*25-15+;;;;;;
InChIKeyGCXBJLIUPKUOCA-HXYKOZTJSA-J
XLogP14.07
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.39
LogP ≤ 514.07
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-diethylphenyl)-1-[6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]methanimine;iron(3+);trichloride
CID 70014772
1-[4-chloro-6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-diethylphenyl)methanimine;cobalt(2+);dichloride
CID 70014357
dichloroiron;2-methyl-1,10-phenanthroline
CID 175695507
N-(2,6-diethylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+);phenanthrene-9,10-diolate
CID 161039085
7-methyl-8-nitrosoquinoline
CID 88866337
N-(2,6-dibutylphenyl)-1-[6-[(2,6-dibutylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium(2+);dichloride
CID 173244597
N-ethyl-N-(quinolin-8-ylmethyl)ethanamine
CID 2320167
2-(8-ethylquinolin-5-yl)-1,10-phenanthroline
CID 145451181
2-N-(2,6-diethylphenyl)-1-N-quinolin-8-ylbenzene-1,2-diamine
CID 132526899
N-[4-[[3,5-diethyl-4-(pyridin-2-ylmethylideneamino)phenyl]methyl]-2,6-diethylphenyl]-1-pyridin-2-ylmethanimine
CID 11445939
osmium;tris(1,10-phenanthroline)
CID 14251798
iridium(3+);1,10-phenanthroline
CID 175702049

Frequently Asked Questions

What is the IUPAC name of bis(dichloroiron);bis(N-(2,6-diethylphenyl)-1-(1,10-phenanthrolin-2-yl)methanimine)?
The IUPAC name of bis(dichloroiron);bis(N-(2,6-diethylphenyl)-1-(1,10-phenanthrolin-2-yl)methanimine) (CID 158218037) is bis(dichloroiron);bis(N-(2,6-diethylphenyl)-1-(1,10-phenanthrolin-2-yl)methanimine).
What is the SMILES notation for bis(dichloroiron);bis(N-(2,6-diethylphenyl)-1-(1,10-phenanthrolin-2-yl)methanimine)?
The canonical SMILES for bis(dichloroiron);bis(N-(2,6-diethylphenyl)-1-(1,10-phenanthrolin-2-yl)methanimine) is CCc1cccc(CC)c1/N=C/c1ccc2ccc3cccnc3c2n1.CCc1cccc(CC)c1/N=C/c1ccc2ccc3cccnc3c2n1.Cl[Fe]Cl.Cl[Fe]Cl.
What is the InChIKey of bis(dichloroiron);bis(N-(2,6-diethylphenyl)-1-(1,10-phenanthrolin-2-yl)methanimine)?
The InChIKey is GCXBJLIUPKUOCA-HXYKOZTJSA-J. The full InChI is InChI=1S/2C23H21N3.4ClH.2Fe/c2*1-3-16-7-5-8-17(4-2)21(16)25-15-20-13-12-19-11-10-18-9-6-14-24-22(18)23(19)26-20;;;;;;/h2*5-15H,3-4H2,1-2H3;4*1H;;/q;;;;;;2*+2/p-4/b2*25-15+;;;;;;.
What are the key properties of bis(dichloroiron);bis(N-(2,6-diethylphenyl)-1-(1,10-phenanthrolin-2-yl)methanimine)?
bis(dichloroiron);bis(N-(2,6-diethylphenyl)-1-(1,10-phenanthrolin-2-yl)methanimine) has a molecular weight of 932.39 g/mol, XLogP of 14.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichloroiron);bis(N-(2,6-diethylphenyl)-1-(1,10-phenanthrolin-2-yl)methanimine) is sourced from PubChem (CID 158218037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).