4-nitro-N-[(Z)-[8-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]anthracen-1-yl]methylideneamino]aniline

C28H20N6O4 — CID 177457037

IUPAC4-nitro-N-[(Z)-[8-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]anthracen-1-yl]methylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C\c2cccc3cc4cccc(/C=N/Nc5ccc([N+](=O)[O-])cc5)c4cc23)cc1
InChIInChI=1S/C28H20N6O4/c35-33(36)25-11-7-23(8-12-25)31-29-17-21-5-1-3-19-15-20-4-2-6-22(28(20)16-27(19)21)18-30-32-24-9-13-26(14-10-24)34(37)38/h1-18,31-32H/b29-17-,30-18+
InChIKeySMWXLBOAVZSZQT-QCOHSWCKSA-N
MW504.51 g/mol
LogP6.70
Rot. Bonds8

About 4-nitro-N-[(Z)-[8-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]anthracen-1-yl]methylideneamino]aniline

4-nitro-N-[(Z)-[8-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]anthracen-1-yl]methylideneamino]aniline (PubChem CID 177457037) has the molecular formula C28H20N6O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is 4-nitro-N-[(Z)-[8-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]anthracen-1-yl]methylideneamino]aniline.

Molecular Properties

Compound Name4-nitro-N-[(Z)-[8-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]anthracen-1-yl]methylideneamino]aniline
PubChem CID177457037
Molecular FormulaC28H20N6O4
Molecular Weight504.51 g/mol
Exact Mass504.15
IUPAC Name4-nitro-N-[(Z)-[8-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]anthracen-1-yl]methylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C\c2cccc3cc4cccc(/C=N/Nc5ccc([N+](=O)[O-])cc5)c4cc23)cc1
InChIInChI=1S/C28H20N6O4/c35-33(36)25-11-7-23(8-12-25)31-29-17-21-5-1-3-19-15-20-4-2-6-22(28(20)16-27(19)21)18-30-32-24-9-13-26(14-10-24)34(37)38/h1-18,31-32H/b29-17-,30-18+
InChIKeySMWXLBOAVZSZQT-QCOHSWCKSA-N
XLogP6.70
TPSA135.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline
CID 4505951
2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 13082265
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-nitroaniline
CID 56693529
4-nitro-N-[(E)-quinolin-6-ylmethylideneamino]aniline
CID 51682498
2,4-dinitro-6-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 136886764
N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]aniline
CID 126087402
N-[(2-methylphenyl)methylideneamino]-3-nitroaniline
CID 4617596
N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline
CID 110506443
N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline
CID 126059475
N-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline
CID 27235822
N-[[2-[3-(2-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3666072

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(Z)-[8-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]anthracen-1-yl]methylideneamino]aniline?
The IUPAC name of 4-nitro-N-[(Z)-[8-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]anthracen-1-yl]methylideneamino]aniline (CID 177457037) is 4-nitro-N-[(Z)-[8-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]anthracen-1-yl]methylideneamino]aniline.
What is the SMILES notation for 4-nitro-N-[(Z)-[8-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]anthracen-1-yl]methylideneamino]aniline?
The canonical SMILES for 4-nitro-N-[(Z)-[8-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]anthracen-1-yl]methylideneamino]aniline is O=[N+]([O-])c1ccc(N/N=C\c2cccc3cc4cccc(/C=N/Nc5ccc([N+](=O)[O-])cc5)c4cc23)cc1.
What is the InChIKey of 4-nitro-N-[(Z)-[8-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]anthracen-1-yl]methylideneamino]aniline?
The InChIKey is SMWXLBOAVZSZQT-QCOHSWCKSA-N. The full InChI is InChI=1S/C28H20N6O4/c35-33(36)25-11-7-23(8-12-25)31-29-17-21-5-1-3-19-15-20-4-2-6-22(28(20)16-27(19)21)18-30-32-24-9-13-26(14-10-24)34(37)38/h1-18,31-32H/b29-17-,30-18+.
What are the key properties of 4-nitro-N-[(Z)-[8-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]anthracen-1-yl]methylideneamino]aniline?
4-nitro-N-[(Z)-[8-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]anthracen-1-yl]methylideneamino]aniline has a molecular weight of 504.51 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(Z)-[8-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]anthracen-1-yl]methylideneamino]aniline is sourced from PubChem (CID 177457037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).