3-(3-nitrophenyl)-1-(4-nitrophenyl)-4,7-phenanthroline

C24H14N4O4 — CID 12986946

IUPAC3-(3-nitrophenyl)-1-(4-nitrophenyl)-4,7-phenanthroline
SMILESO=[N+]([O-])c1ccc(-c2cc(-c3cccc([N+](=O)[O-])c3)nc3ccc4ncccc4c23)cc1
InChIInChI=1S/C24H14N4O4/c29-27(30)17-8-6-15(7-9-17)20-14-23(16-3-1-4-18(13-16)28(31)32)26-22-11-10-21-19(24(20)22)5-2-12-25-21/h1-14H
InChIKeyHFQDVSZKNGJBJY-UHFFFAOYSA-N
MW422.40 g/mol
LogP5.93
Rot. Bonds4

About 3-(3-nitrophenyl)-1-(4-nitrophenyl)-4,7-phenanthroline

3-(3-nitrophenyl)-1-(4-nitrophenyl)-4,7-phenanthroline (PubChem CID 12986946) has the molecular formula C24H14N4O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-1-(4-nitrophenyl)-4,7-phenanthroline.

Molecular Properties

Compound Name3-(3-nitrophenyl)-1-(4-nitrophenyl)-4,7-phenanthroline
PubChem CID12986946
Molecular FormulaC24H14N4O4
Molecular Weight422.40 g/mol
Exact Mass422.10
IUPAC Name3-(3-nitrophenyl)-1-(4-nitrophenyl)-4,7-phenanthroline
SMILESO=[N+]([O-])c1ccc(-c2cc(-c3cccc([N+](=O)[O-])c3)nc3ccc4ncccc4c23)cc1
InChIInChI=1S/C24H14N4O4/c29-27(30)17-8-6-15(7-9-17)20-14-23(16-3-1-4-18(13-16)28(31)32)26-22-11-10-21-19(24(20)22)5-2-12-25-21/h1-14H
InChIKeyHFQDVSZKNGJBJY-UHFFFAOYSA-N
XLogP5.93
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.40
LogP ≤ 55.93
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_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-1-(4-nitrophenyl)-4,7-phenanthroline?
The IUPAC name of 3-(3-nitrophenyl)-1-(4-nitrophenyl)-4,7-phenanthroline (CID 12986946) is 3-(3-nitrophenyl)-1-(4-nitrophenyl)-4,7-phenanthroline.
What is the SMILES notation for 3-(3-nitrophenyl)-1-(4-nitrophenyl)-4,7-phenanthroline?
The canonical SMILES for 3-(3-nitrophenyl)-1-(4-nitrophenyl)-4,7-phenanthroline is O=[N+]([O-])c1ccc(-c2cc(-c3cccc([N+](=O)[O-])c3)nc3ccc4ncccc4c23)cc1.
What is the InChIKey of 3-(3-nitrophenyl)-1-(4-nitrophenyl)-4,7-phenanthroline?
The InChIKey is HFQDVSZKNGJBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N4O4/c29-27(30)17-8-6-15(7-9-17)20-14-23(16-3-1-4-18(13-16)28(31)32)26-22-11-10-21-19(24(20)22)5-2-12-25-21/h1-14H.
What are the key properties of 3-(3-nitrophenyl)-1-(4-nitrophenyl)-4,7-phenanthroline?
3-(3-nitrophenyl)-1-(4-nitrophenyl)-4,7-phenanthroline has a molecular weight of 422.40 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-1-(4-nitrophenyl)-4,7-phenanthroline is sourced from PubChem (CID 12986946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).