zinc;2,4-ditert-butyl-6-[[4-nitro-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;ethanol

C30H35N3O5Zn — CID 139203412

IUPACzinc;2,4-ditert-butyl-6-[[4-nitro-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;ethanol
SMILESCC(C)(C)c1cc(/C=N/c2ccc([N+](=O)[O-])cc2/N=C/c2ccccc2[O-])c([O-])c(C(C)(C)C)c1.CCO.[Zn+2]
InChIInChI=1S/C28H31N3O4.C2H6O.Zn/c1-27(2,3)20-13-19(26(33)22(14-20)28(4,5)6)17-29-23-12-11-21(31(34)35)15-24(23)30-16-18-9-7-8-10-25(18)32;1-2-3;/h7-17,32-33H,1-6H3;3H,2H2,1H3;/q;;+2/p-2/b29-17+,30-16+;;
InChIKeyLLYGNIRCMMRJNK-GMXZYZPMSA-L
MW583.02 g/mol
LogP5.83
Rot. Bonds5

About zinc;2,4-ditert-butyl-6-[[4-nitro-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;ethanol

zinc;2,4-ditert-butyl-6-[[4-nitro-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;ethanol (PubChem CID 139203412) has the molecular formula C30H35N3O5Zn and a molecular weight of 583.02 g/mol. Its IUPAC name is zinc;2,4-ditert-butyl-6-[[4-nitro-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;ethanol.

Molecular Properties

Compound Namezinc;2,4-ditert-butyl-6-[[4-nitro-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;ethanol
PubChem CID139203412
Molecular FormulaC30H35N3O5Zn
Molecular Weight583.02 g/mol
Exact Mass581.19
IUPAC Namezinc;2,4-ditert-butyl-6-[[4-nitro-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;ethanol
SMILESCC(C)(C)c1cc(/C=N/c2ccc([N+](=O)[O-])cc2/N=C/c2ccccc2[O-])c([O-])c(C(C)(C)C)c1.CCO.[Zn+2]
InChIInChI=1S/C28H31N3O4.C2H6O.Zn/c1-27(2,3)20-13-19(26(33)22(14-20)28(4,5)6)17-29-23-12-11-21(31(34)35)15-24(23)30-16-18-9-7-8-10-25(18)32;1-2-3;/h7-17,32-33H,1-6H3;3H,2H2,1H3;/q;;+2/p-2/b29-17+,30-16+;;
InChIKeyLLYGNIRCMMRJNK-GMXZYZPMSA-L
XLogP5.83
TPSA134.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.02
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethanol;2-[[4-nitro-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;bis(oxygen(2-));uranium
CID 139170496
2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol
CID 139203413
bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium)
CID 135423433
zinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate)
CID 139056549
4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate
CID 135682525
bis(2,4-ditert-butyl-6-[[2-[[2-oxido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenyl]iminomethyl]phenolate);bis(nickel(2+))
CID 139168361
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]benzaldehyde
CID 135980172
2-[(2-amino-5-nitrophenyl)iminomethyl]phenol
CID 136877308
chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356
2-[(2-chloro-5-nitrophenyl)iminomethyl]phenol
CID 3614500
2-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 5072766
2-[(2,4-dinitrophenyl)methylideneamino]phenol
CID 102417808

Frequently Asked Questions

What is the IUPAC name of zinc;2,4-ditert-butyl-6-[[4-nitro-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;ethanol?
The IUPAC name of zinc;2,4-ditert-butyl-6-[[4-nitro-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;ethanol (CID 139203412) is zinc;2,4-ditert-butyl-6-[[4-nitro-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;ethanol.
What is the SMILES notation for zinc;2,4-ditert-butyl-6-[[4-nitro-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;ethanol?
The canonical SMILES for zinc;2,4-ditert-butyl-6-[[4-nitro-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;ethanol is CC(C)(C)c1cc(/C=N/c2ccc([N+](=O)[O-])cc2/N=C/c2ccccc2[O-])c([O-])c(C(C)(C)C)c1.CCO.[Zn+2].
What is the InChIKey of zinc;2,4-ditert-butyl-6-[[4-nitro-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;ethanol?
The InChIKey is LLYGNIRCMMRJNK-GMXZYZPMSA-L. The full InChI is InChI=1S/C28H31N3O4.C2H6O.Zn/c1-27(2,3)20-13-19(26(33)22(14-20)28(4,5)6)17-29-23-12-11-21(31(34)35)15-24(23)30-16-18-9-7-8-10-25(18)32;1-2-3;/h7-17,32-33H,1-6H3;3H,2H2,1H3;/q;;+2/p-2/b29-17+,30-16+;;.
What are the key properties of zinc;2,4-ditert-butyl-6-[[4-nitro-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;ethanol?
zinc;2,4-ditert-butyl-6-[[4-nitro-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;ethanol has a molecular weight of 583.02 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2,4-ditert-butyl-6-[[4-nitro-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;ethanol is sourced from PubChem (CID 139203412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).