2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline

C29H20N6O6 — CID 98114987

About 2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline

2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline (PubChem CID 98114987) has the molecular formula C29H20N6O6 and a molecular weight of 548.52 g/mol. Its IUPAC name is 2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline.

Molecular Properties

• Compound Name: 2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline
• PubChem CID: 98114987
• Molecular Formula: C29H20N6O6
• Molecular Weight: 548.52 g/mol
• Exact Mass: 548.14
• IUPAC Name: 2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline
• SMILES: O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2-c2ccccc2)cc1
• InChI: InChI=1S/C29H20N6O6/c36-33(37)24-13-11-23(12-14-24)32-27(20-7-3-1-4-8-20)17-22(29(32)21-9-5-2-6-10-21)19-30-31-26-16-15-25(34(38)39)18-28(26)35(40)41/h1-19,31H/b30-19+
• InChIKey: NVFQQVDRILPHLS-NDZAJKAJSA-N
• XLogP: 6.98
• TPSA: 158.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.52
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline?

The IUPAC name of 2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline (CID 98114987) is 2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline.

What is the SMILES notation for 2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline?

The canonical SMILES for 2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline is O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2-c2ccccc2)cc1.

What is the InChIKey of 2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline?

The InChIKey is NVFQQVDRILPHLS-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H20N6O6/c36-33(37)24-13-11-23(12-14-24)32-27(20-7-3-1-4-8-20)17-22(29(32)21-9-5-2-6-10-21)19-30-31-26-16-15-25(34(38)39)18-28(26)35(40)41/h1-19,31H/b30-19+.

What are the key properties of 2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline?

2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline has a molecular weight of 548.52 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline is sourced from PubChem (CID 98114987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).