N-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine

C29H20N4O4 — CID 94845742

IUPACN-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine
SMILESO=[N+]([O-])c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C29H20N4O4/c34-32(35)26-13-11-24(12-14-26)30-20-23-19-28(21-7-3-1-4-8-21)31(29(23)22-9-5-2-6-10-22)25-15-17-27(18-16-25)33(36)37/h1-20H/b30-20+
InChIKeyJFDRFTOJMQCNGV-TWKHWXDSSA-N
MW488.50 g/mol
LogP7.38
Rot. Bonds7

About N-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine

N-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine (PubChem CID 94845742) has the molecular formula C29H20N4O4 and a molecular weight of 488.50 g/mol. Its IUPAC name is N-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine.

Molecular Properties

Compound NameN-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine
PubChem CID94845742
Molecular FormulaC29H20N4O4
Molecular Weight488.50 g/mol
Exact Mass488.15
IUPAC NameN-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine
SMILESO=[N+]([O-])c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C29H20N4O4/c34-32(35)26-13-11-24(12-14-26)30-20-23-19-28(21-7-3-1-4-8-21)31(29(23)22-9-5-2-6-10-22)25-15-17-27(18-16-25)33(36)37/h1-20H/b30-20+
InChIKeyJFDRFTOJMQCNGV-TWKHWXDSSA-N
XLogP7.38
TPSA103.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 57.38
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 N-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine?
The IUPAC name of N-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine (CID 94845742) is N-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine.
What is the SMILES notation for N-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine?
The canonical SMILES for N-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine is O=[N+]([O-])c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1.
What is the InChIKey of N-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine?
The InChIKey is JFDRFTOJMQCNGV-TWKHWXDSSA-N. The full InChI is InChI=1S/C29H20N4O4/c34-32(35)26-13-11-24(12-14-26)30-20-23-19-28(21-7-3-1-4-8-21)31(29(23)22-9-5-2-6-10-22)25-15-17-27(18-16-25)33(36)37/h1-20H/b30-20+.
What are the key properties of N-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine?
N-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine has a molecular weight of 488.50 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine is sourced from PubChem (CID 94845742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).