CID 135424866

C23H27FeNO2+2 — CID 135424866

IUPAC—
SMILESCC(C)(C)c1cccc(/C=N/[C@@H](CO)[C]2[CH][CH][CH][CH]2)c1O.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C18H22NO2.C5H5.Fe/c1-18(2,3)15-10-6-9-14(17(15)21)11-19-16(12-20)13-7-4-5-8-13;1-2-4-5-3-1;/h4-11,16,20-21H,12H2,1-3H3;1-5H;/q;;+2/b19-11+;;/t16-;;/m0../s1
InChIKeyBGDAEHGOLKLKSR-HJAYNANNSA-N
MW405.32 g/mol
LogP3.89
Rot. Bonds4

About CID 135424866

CID 135424866 (PubChem CID 135424866) has the molecular formula C23H27FeNO2+2 and a molecular weight of 405.32 g/mol.

Molecular Properties

Compound NameCID 135424866
PubChem CID135424866
Molecular FormulaC23H27FeNO2+2
Molecular Weight405.32 g/mol
Exact Mass405.14
IUPAC Name—
SMILESCC(C)(C)c1cccc(/C=N/[C@@H](CO)[C]2[CH][CH][CH][CH]2)c1O.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C18H22NO2.C5H5.Fe/c1-18(2,3)15-10-6-9-14(17(15)21)11-19-16(12-20)13-7-4-5-8-13;1-2-4-5-3-1;/h4-11,16,20-21H,12H2,1-3H3;1-5H;/q;;+2/b19-11+;;/t16-;;/m0../s1
InChIKeyBGDAEHGOLKLKSR-HJAYNANNSA-N
XLogP3.89
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol;oxomanganese
CID 139264727
(2S)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-N,N,3-trimethylbutanamide
CID 137015289
2-tert-butyl-6-[[(2S)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-4-methylsulfanylbutyl]iminomethyl]phenol
CID 135507674
2-tert-butyl-6-[(1-methoxy-2-methylpropan-2-yl)iminomethyl]phenol
CID 136842036
bis(2-tert-butyl-6-(phenyliminomethyl)phenol);carbanide;hafnium
CID 139242538
2-tert-butyl-6-[[2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]phenol
CID 140501402
2-[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-methylphenol
CID 140501290
2-tert-butyl-6-[6-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol;dichlorotitanium
CID 135979954
2-tert-butyl-6-(naphthalen-1-yliminomethyl)phenol;dichlorotitanium
CID 175087881
2-tert-butyl-6-[[1-[2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]phenol
CID 135414322
2-(1-adamantyliminomethyl)-6-tert-butylphenol
CID 136773230
2,3-ditert-butyl-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)iminomethyl]phenol
CID 141285234

Frequently Asked Questions

What is the IUPAC name of CID 135424866?
The IUPAC name of CID 135424866 (CID 135424866) is not available.
What is the SMILES notation for CID 135424866?
The canonical SMILES for CID 135424866 is CC(C)(C)c1cccc(/C=N/[C@@H](CO)[C]2[CH][CH][CH][CH]2)c1O.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 135424866?
The InChIKey is BGDAEHGOLKLKSR-HJAYNANNSA-N. The full InChI is InChI=1S/C18H22NO2.C5H5.Fe/c1-18(2,3)15-10-6-9-14(17(15)21)11-19-16(12-20)13-7-4-5-8-13;1-2-4-5-3-1;/h4-11,16,20-21H,12H2,1-3H3;1-5H;/q;;+2/b19-11+;;/t16-;;/m0../s1.
What are the key properties of CID 135424866?
CID 135424866 has a molecular weight of 405.32 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135424866 is sourced from PubChem (CID 135424866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).