4-[(2,4-dinitrophenyl)hydrazinylidene]-6-(4-methoxyphenyl)-3-propan-2-ylcyclohexane-1,1,2,2-tetracarbonitrile

C26H22N8O5 — CID 3925579

IUPAC4-[(2,4-dinitrophenyl)hydrazinylidene]-6-(4-methoxyphenyl)-3-propan-2-ylcyclohexane-1,1,2,2-tetracarbonitrile
SMILESCOc1ccc(C2CC(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(C(C)C)C(C#N)(C#N)C2(C#N)C#N)cc1
InChIInChI=1S/C26H22N8O5/c1-16(2)24-22(32-31-21-9-6-18(33(35)36)10-23(21)34(37)38)11-20(17-4-7-19(39-3)8-5-17)25(12-27,13-28)26(24,14-29)15-30/h4-10,16,20,24,31H,11H2,1-3H3
InChIKeyKNBWBVWRLKORGX-UHFFFAOYSA-N
MW526.51 g/mol
LogP4.81
Rot. Bonds7

About 4-[(2,4-dinitrophenyl)hydrazinylidene]-6-(4-methoxyphenyl)-3-propan-2-ylcyclohexane-1,1,2,2-tetracarbonitrile

4-[(2,4-dinitrophenyl)hydrazinylidene]-6-(4-methoxyphenyl)-3-propan-2-ylcyclohexane-1,1,2,2-tetracarbonitrile (PubChem CID 3925579) has the molecular formula C26H22N8O5 and a molecular weight of 526.51 g/mol. Its IUPAC name is 4-[(2,4-dinitrophenyl)hydrazinylidene]-6-(4-methoxyphenyl)-3-propan-2-ylcyclohexane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name4-[(2,4-dinitrophenyl)hydrazinylidene]-6-(4-methoxyphenyl)-3-propan-2-ylcyclohexane-1,1,2,2-tetracarbonitrile
PubChem CID3925579
Molecular FormulaC26H22N8O5
Molecular Weight526.51 g/mol
Exact Mass526.17
IUPAC Name4-[(2,4-dinitrophenyl)hydrazinylidene]-6-(4-methoxyphenyl)-3-propan-2-ylcyclohexane-1,1,2,2-tetracarbonitrile
SMILESCOc1ccc(C2CC(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(C(C)C)C(C#N)(C#N)C2(C#N)C#N)cc1
InChIInChI=1S/C26H22N8O5/c1-16(2)24-22(32-31-21-9-6-18(33(35)36)10-23(21)34(37)38)11-20(17-4-7-19(39-3)8-5-17)25(12-27,13-28)26(24,14-29)15-30/h4-10,16,20,24,31H,11H2,1-3H3
InChIKeyKNBWBVWRLKORGX-UHFFFAOYSA-N
XLogP4.81
TPSA215.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', '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

N-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline
CID 2752978
N-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline
CID 90994136
N-[(E)-(2-methoxy-2,6,6-trimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 5385219
N-[(Z)-(2-methoxy-2,6,6-trimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 6296738
N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
CID 9281277
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435
N-[(E)-[(2R)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513136
N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513137
2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline
CID 7188935
N-[(Z)-(2-ethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 6508750
4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile
CID 16960046

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dinitrophenyl)hydrazinylidene]-6-(4-methoxyphenyl)-3-propan-2-ylcyclohexane-1,1,2,2-tetracarbonitrile?
The IUPAC name of 4-[(2,4-dinitrophenyl)hydrazinylidene]-6-(4-methoxyphenyl)-3-propan-2-ylcyclohexane-1,1,2,2-tetracarbonitrile (CID 3925579) is 4-[(2,4-dinitrophenyl)hydrazinylidene]-6-(4-methoxyphenyl)-3-propan-2-ylcyclohexane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 4-[(2,4-dinitrophenyl)hydrazinylidene]-6-(4-methoxyphenyl)-3-propan-2-ylcyclohexane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 4-[(2,4-dinitrophenyl)hydrazinylidene]-6-(4-methoxyphenyl)-3-propan-2-ylcyclohexane-1,1,2,2-tetracarbonitrile is COc1ccc(C2CC(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(C(C)C)C(C#N)(C#N)C2(C#N)C#N)cc1.
What is the InChIKey of 4-[(2,4-dinitrophenyl)hydrazinylidene]-6-(4-methoxyphenyl)-3-propan-2-ylcyclohexane-1,1,2,2-tetracarbonitrile?
The InChIKey is KNBWBVWRLKORGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O5/c1-16(2)24-22(32-31-21-9-6-18(33(35)36)10-23(21)34(37)38)11-20(17-4-7-19(39-3)8-5-17)25(12-27,13-28)26(24,14-29)15-30/h4-10,16,20,24,31H,11H2,1-3H3.
What are the key properties of 4-[(2,4-dinitrophenyl)hydrazinylidene]-6-(4-methoxyphenyl)-3-propan-2-ylcyclohexane-1,1,2,2-tetracarbonitrile?
4-[(2,4-dinitrophenyl)hydrazinylidene]-6-(4-methoxyphenyl)-3-propan-2-ylcyclohexane-1,1,2,2-tetracarbonitrile has a molecular weight of 526.51 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dinitrophenyl)hydrazinylidene]-6-(4-methoxyphenyl)-3-propan-2-ylcyclohexane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 3925579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).