N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline

C23H18N8O8 — CID 124772229

IUPACN-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C2/[C@@H]3[C@H]4C[C@H]5[C@@H]3/C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H]3[C@@H]2[C@H]4[C@@H]53)c([N+](=O)[O-])c1
InChIInChI=1S/C23H18N8O8/c32-28(33)8-1-3-12(14(5-8)30(36)37)24-26-22-18-10-7-11-17-16(10)20(22)21(17)23(19(11)18)27-25-13-4-2-9(29(34)35)6-15(13)31(38)39/h1-6,10-11,16-21,24-25H,7H2/b26-22-,27-23-/t10-,11+,16-,17-,18+,19-,20+,21+/m1/s1
InChIKeyMPIVYDLQRSARCW-WORNMFRFSA-N
MW534.45 g/mol
LogP3.94
Rot. Bonds8

About N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline

N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline (PubChem CID 124772229) has the molecular formula C23H18N8O8 and a molecular weight of 534.45 g/mol. Its IUPAC name is N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
PubChem CID124772229
Molecular FormulaC23H18N8O8
Molecular Weight534.45 g/mol
Exact Mass534.12
IUPAC NameN-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C2/[C@@H]3[C@H]4C[C@H]5[C@@H]3/C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H]3[C@@H]2[C@H]4[C@@H]53)c([N+](=O)[O-])c1
InChIInChI=1S/C23H18N8O8/c32-28(33)8-1-3-12(14(5-8)30(36)37)24-26-22-18-10-7-11-17-16(10)20(22)21(17)23(19(11)18)27-25-13-4-2-9(29(34)35)6-15(13)31(38)39/h1-6,10-11,16-21,24-25H,7H2/b26-22-,27-23-/t10-,11+,16-,17-,18+,19-,20+,21+/m1/s1
InChIKeyMPIVYDLQRSARCW-WORNMFRFSA-N
XLogP3.94
TPSA221.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.45
LogP ≤ 53.94
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'}

Analyze N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline with MolForge

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Related Compounds

N-[(Z)-[(1R,2S,3R,5S,6R,7S,8R,9R,10R)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
CID 98390185
N-[(E)-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
CID 99844929
N-[(E)-[(1R,2S,3S,5S,6R,7S,8R,9R,10R)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
CID 98390186
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
(3S,5S)-4-[(2,4-dinitrophenyl)hydrazinylidene]adamantan-1-ol
CID 7722150
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline
CID 11898626
2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline
CID 5378904
N-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104
2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline
CID 90481939
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline (CID 124772229) is N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C2/[C@@H]3[C@H]4C[C@H]5[C@@H]3/C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H]3[C@@H]2[C@H]4[C@@H]53)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline?
The InChIKey is MPIVYDLQRSARCW-WORNMFRFSA-N. The full InChI is InChI=1S/C23H18N8O8/c32-28(33)8-1-3-12(14(5-8)30(36)37)24-26-22-18-10-7-11-17-16(10)20(22)21(17)23(19(11)18)27-25-13-4-2-9(29(34)35)6-15(13)31(38)39/h1-6,10-11,16-21,24-25H,7H2/b26-22-,27-23-/t10-,11+,16-,17-,18+,19-,20+,21+/m1/s1.
What are the key properties of N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline?
N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline has a molecular weight of 534.45 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 124772229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).