2-nitro-1-(2-phenazin-1-ylethyl)phenazine

C26H17N5O2 — CID 53440321

IUPAC2-nitro-1-(2-phenazin-1-ylethyl)phenazine
SMILESO=[N+]([O-])c1ccc2nc3ccccc3nc2c1CCc1cccc2nc3ccccc3nc12
InChIInChI=1S/C26H17N5O2/c32-31(33)24-15-14-23-26(30-21-10-4-2-8-19(21)28-23)17(24)13-12-16-6-5-11-22-25(16)29-20-9-3-1-7-18(20)27-22/h1-11,14-15H,12-13H2
InChIKeyXVBSZIYGAFBAQX-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.57
Rot. Bonds4

About 2-nitro-1-(2-phenazin-1-ylethyl)phenazine

2-nitro-1-(2-phenazin-1-ylethyl)phenazine (PubChem CID 53440321) has the molecular formula C26H17N5O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-nitro-1-(2-phenazin-1-ylethyl)phenazine.

Molecular Properties

Compound Name2-nitro-1-(2-phenazin-1-ylethyl)phenazine
PubChem CID53440321
Molecular FormulaC26H17N5O2
Molecular Weight431.46 g/mol
Exact Mass431.14
IUPAC Name2-nitro-1-(2-phenazin-1-ylethyl)phenazine
SMILESO=[N+]([O-])c1ccc2nc3ccccc3nc2c1CCc1cccc2nc3ccccc3nc12
InChIInChI=1S/C26H17N5O2/c32-31(33)24-15-14-23-26(30-21-10-4-2-8-19(21)28-23)17(24)13-12-16-6-5-11-22-25(16)29-20-9-3-1-7-18(20)27-22/h1-11,14-15H,12-13H2
InChIKeyXVBSZIYGAFBAQX-UHFFFAOYSA-N
XLogP5.57
TPSA94.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-(2-phenazin-1-ylethyl)phenazine?
The IUPAC name of 2-nitro-1-(2-phenazin-1-ylethyl)phenazine (CID 53440321) is 2-nitro-1-(2-phenazin-1-ylethyl)phenazine.
What is the SMILES notation for 2-nitro-1-(2-phenazin-1-ylethyl)phenazine?
The canonical SMILES for 2-nitro-1-(2-phenazin-1-ylethyl)phenazine is O=[N+]([O-])c1ccc2nc3ccccc3nc2c1CCc1cccc2nc3ccccc3nc12.
What is the InChIKey of 2-nitro-1-(2-phenazin-1-ylethyl)phenazine?
The InChIKey is XVBSZIYGAFBAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N5O2/c32-31(33)24-15-14-23-26(30-21-10-4-2-8-19(21)28-23)17(24)13-12-16-6-5-11-22-25(16)29-20-9-3-1-7-18(20)27-22/h1-11,14-15H,12-13H2.
What are the key properties of 2-nitro-1-(2-phenazin-1-ylethyl)phenazine?
2-nitro-1-(2-phenazin-1-ylethyl)phenazine has a molecular weight of 431.46 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-(2-phenazin-1-ylethyl)phenazine is sourced from PubChem (CID 53440321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).