1-(4-nitrophenyl)-N-[4-[[4-[(4-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]methanimine

C27H20N4O4 — CID 635278

IUPAC1-(4-nitrophenyl)-N-[4-[[4-[(4-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C27H20N4O4/c32-30(33)26-13-5-22(6-14-26)18-28-24-9-1-20(2-10-24)17-21-3-11-25(12-4-21)29-19-23-7-15-27(16-8-23)31(34)35/h1-16,18-19H,17H2/b28-18+,29-19+
InChIKeyVTVIWMGTJCJXEZ-UOSOPFLXSA-N
MW464.48 g/mol
LogP6.59
Rot. Bonds8

About 1-(4-nitrophenyl)-N-[4-[[4-[(4-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]methanimine

1-(4-nitrophenyl)-N-[4-[[4-[(4-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]methanimine (PubChem CID 635278) has the molecular formula C27H20N4O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-[4-[[4-[(4-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]methanimine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-[4-[[4-[(4-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]methanimine
PubChem CID635278
Molecular FormulaC27H20N4O4
Molecular Weight464.48 g/mol
Exact Mass464.15
IUPAC Name1-(4-nitrophenyl)-N-[4-[[4-[(4-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C27H20N4O4/c32-30(33)26-13-5-22(6-14-26)18-28-24-9-1-20(2-10-24)17-21-3-11-25(12-4-21)29-19-23-7-15-27(16-8-23)31(34)35/h1-16,18-19H,17H2/b28-18+,29-19+
InChIKeyVTVIWMGTJCJXEZ-UOSOPFLXSA-N
XLogP6.59
TPSA111.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 56.59
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-[4-[[4-[(4-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]methanimine?
The IUPAC name of 1-(4-nitrophenyl)-N-[4-[[4-[(4-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]methanimine (CID 635278) is 1-(4-nitrophenyl)-N-[4-[[4-[(4-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]methanimine.
What is the SMILES notation for 1-(4-nitrophenyl)-N-[4-[[4-[(4-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]methanimine?
The canonical SMILES for 1-(4-nitrophenyl)-N-[4-[[4-[(4-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]methanimine is O=[N+]([O-])c1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-[4-[[4-[(4-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]methanimine?
The InChIKey is VTVIWMGTJCJXEZ-UOSOPFLXSA-N. The full InChI is InChI=1S/C27H20N4O4/c32-30(33)26-13-5-22(6-14-26)18-28-24-9-1-20(2-10-24)17-21-3-11-25(12-4-21)29-19-23-7-15-27(16-8-23)31(34)35/h1-16,18-19H,17H2/b28-18+,29-19+.
What are the key properties of 1-(4-nitrophenyl)-N-[4-[[4-[(4-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]methanimine?
1-(4-nitrophenyl)-N-[4-[[4-[(4-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]methanimine has a molecular weight of 464.48 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-[4-[[4-[(4-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]methanimine is sourced from PubChem (CID 635278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).