N-[(E)-(4-ethyl-5,8-dimethyl-3,4-dihydro-2H-phenanthren-1-ylidene)amino]-2,4-dinitroaniline

C24H24N4O4 — CID 54608470

IUPACN-[(E)-(4-ethyl-5,8-dimethyl-3,4-dihydro-2H-phenanthren-1-ylidene)amino]-2,4-dinitroaniline
SMILESCCC1CC/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc3c(C)ccc(C)c3c21
InChIInChI=1S/C24H24N4O4/c1-4-16-7-11-20(19-10-9-18-14(2)5-6-15(3)23(18)24(16)19)25-26-21-12-8-17(27(29)30)13-22(21)28(31)32/h5-6,8-10,12-13,16,26H,4,7,11H2,1-3H3/b25-20+
InChIKeyZASYPLFQBLFUIG-LKUDQCMESA-N
MW432.48 g/mol
LogP6.38
Rot. Bonds5

About N-[(E)-(4-ethyl-5,8-dimethyl-3,4-dihydro-2H-phenanthren-1-ylidene)amino]-2,4-dinitroaniline

N-[(E)-(4-ethyl-5,8-dimethyl-3,4-dihydro-2H-phenanthren-1-ylidene)amino]-2,4-dinitroaniline (PubChem CID 54608470) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is N-[(E)-(4-ethyl-5,8-dimethyl-3,4-dihydro-2H-phenanthren-1-ylidene)amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-(4-ethyl-5,8-dimethyl-3,4-dihydro-2H-phenanthren-1-ylidene)amino]-2,4-dinitroaniline
PubChem CID54608470
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC NameN-[(E)-(4-ethyl-5,8-dimethyl-3,4-dihydro-2H-phenanthren-1-ylidene)amino]-2,4-dinitroaniline
SMILESCCC1CC/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc3c(C)ccc(C)c3c21
InChIInChI=1S/C24H24N4O4/c1-4-16-7-11-20(19-10-9-18-14(2)5-6-15(3)23(18)24(16)19)25-26-21-12-8-17(27(29)30)13-22(21)28(31)32/h5-6,8-10,12-13,16,26H,4,7,11H2,1-3H3/b25-20+
InChIKeyZASYPLFQBLFUIG-LKUDQCMESA-N
XLogP6.38
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513137
N-[(E)-[(2R)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513136
N-[(Z)-(2-ethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 6508750
N-[(8-methyl-2,3-dihydro-1H-quinolin-4-ylidene)amino]-2,4-dinitroaniline
CID 165344798
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline
CID 5379027
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline
CID 11898626
3-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile
CID 6526458
3-[(1S,3S)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile
CID 7103290
N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline
CID 134125486
N-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-ethyl-5,8-dimethyl-3,4-dihydro-2H-phenanthren-1-ylidene)amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-(4-ethyl-5,8-dimethyl-3,4-dihydro-2H-phenanthren-1-ylidene)amino]-2,4-dinitroaniline (CID 54608470) is N-[(E)-(4-ethyl-5,8-dimethyl-3,4-dihydro-2H-phenanthren-1-ylidene)amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-(4-ethyl-5,8-dimethyl-3,4-dihydro-2H-phenanthren-1-ylidene)amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-(4-ethyl-5,8-dimethyl-3,4-dihydro-2H-phenanthren-1-ylidene)amino]-2,4-dinitroaniline is CCC1CC/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc3c(C)ccc(C)c3c21.
What is the InChIKey of N-[(E)-(4-ethyl-5,8-dimethyl-3,4-dihydro-2H-phenanthren-1-ylidene)amino]-2,4-dinitroaniline?
The InChIKey is ZASYPLFQBLFUIG-LKUDQCMESA-N. The full InChI is InChI=1S/C24H24N4O4/c1-4-16-7-11-20(19-10-9-18-14(2)5-6-15(3)23(18)24(16)19)25-26-21-12-8-17(27(29)30)13-22(21)28(31)32/h5-6,8-10,12-13,16,26H,4,7,11H2,1-3H3/b25-20+.
What are the key properties of N-[(E)-(4-ethyl-5,8-dimethyl-3,4-dihydro-2H-phenanthren-1-ylidene)amino]-2,4-dinitroaniline?
N-[(E)-(4-ethyl-5,8-dimethyl-3,4-dihydro-2H-phenanthren-1-ylidene)amino]-2,4-dinitroaniline has a molecular weight of 432.48 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-ethyl-5,8-dimethyl-3,4-dihydro-2H-phenanthren-1-ylidene)amino]-2,4-dinitroaniline is sourced from PubChem (CID 54608470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).