N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-4-phenylbutylidene]amino]-2,4-dinitroaniline

C24H22N8O8 — CID 138977336

IUPACN-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-4-phenylbutylidene]amino]-2,4-dinitroaniline
SMILESCC(C)(C/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C24H22N8O8/c1-24(2,12-13-25-26-19-10-8-17(29(33)34)14-21(19)31(37)38)23(16-6-4-3-5-7-16)28-27-20-11-9-18(30(35)36)15-22(20)32(39)40/h3-11,13-15,26-27H,12H2,1-2H3/b25-13+,28-23+
InChIKeySKSLGXCSTWFWMZ-HLQVEFCUSA-N
MW550.49 g/mol
LogP5.65
Rot. Bonds12

About N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-4-phenylbutylidene]amino]-2,4-dinitroaniline

N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-4-phenylbutylidene]amino]-2,4-dinitroaniline (PubChem CID 138977336) has the molecular formula C24H22N8O8 and a molecular weight of 550.49 g/mol. Its IUPAC name is N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-4-phenylbutylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-4-phenylbutylidene]amino]-2,4-dinitroaniline
PubChem CID138977336
Molecular FormulaC24H22N8O8
Molecular Weight550.49 g/mol
Exact Mass550.16
IUPAC NameN-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-4-phenylbutylidene]amino]-2,4-dinitroaniline
SMILESCC(C)(C/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C24H22N8O8/c1-24(2,12-13-25-26-19-10-8-17(29(33)34)14-21(19)31(37)38)23(16-6-4-3-5-7-16)28-27-20-11-9-18(30(35)36)15-22(20)32(39)40/h3-11,13-15,26-27H,12H2,1-2H3/b25-13+,28-23+
InChIKeySKSLGXCSTWFWMZ-HLQVEFCUSA-N
XLogP5.65
TPSA221.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.49
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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

2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 5369580
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 4114788
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 6013423
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoic acid
CID 15107201
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
N-[(Z)-(2-diazo-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094258
N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline
CID 22462640
N-[(E)-(2-chloro-2-methylpropylidene)amino]-2,4-dinitroaniline
CID 22764781

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-4-phenylbutylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-4-phenylbutylidene]amino]-2,4-dinitroaniline (CID 138977336) is N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-4-phenylbutylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-4-phenylbutylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-4-phenylbutylidene]amino]-2,4-dinitroaniline is CC(C)(C/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-4-phenylbutylidene]amino]-2,4-dinitroaniline?
The InChIKey is SKSLGXCSTWFWMZ-HLQVEFCUSA-N. The full InChI is InChI=1S/C24H22N8O8/c1-24(2,12-13-25-26-19-10-8-17(29(33)34)14-21(19)31(37)38)23(16-6-4-3-5-7-16)28-27-20-11-9-18(30(35)36)15-22(20)32(39)40/h3-11,13-15,26-27H,12H2,1-2H3/b25-13+,28-23+.
What are the key properties of N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-4-phenylbutylidene]amino]-2,4-dinitroaniline?
N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-4-phenylbutylidene]amino]-2,4-dinitroaniline has a molecular weight of 550.49 g/mol, XLogP of 5.65, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-4-phenylbutylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 138977336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).