5,10-diiodo-2-(3-nitrophenyl)-1H-phenanthro[9,10-d]imidazole

C21H11I2N3O2 — CID 3106584

IUPAC5,10-diiodo-2-(3-nitrophenyl)-1H-phenanthro[9,10-d]imidazole
SMILESO=[N+]([O-])c1cccc(-c2nc3c4cc(I)ccc4c4ccc(I)cc4c3[nH]2)c1
InChIInChI=1S/C21H11I2N3O2/c22-12-4-6-15-16-7-5-13(23)10-18(16)20-19(17(15)9-12)24-21(25-20)11-2-1-3-14(8-11)26(27)28/h1-10H,(H,24,25)
InChIKeyJYQAKWICJUCBNK-UHFFFAOYSA-N
MW591.15 g/mol
LogP6.65
Rot. Bonds2

About 5,10-diiodo-2-(3-nitrophenyl)-1H-phenanthro[9,10-d]imidazole

5,10-diiodo-2-(3-nitrophenyl)-1H-phenanthro[9,10-d]imidazole (PubChem CID 3106584) has the molecular formula C21H11I2N3O2 and a molecular weight of 591.15 g/mol. Its IUPAC name is 5,10-diiodo-2-(3-nitrophenyl)-1H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name5,10-diiodo-2-(3-nitrophenyl)-1H-phenanthro[9,10-d]imidazole
PubChem CID3106584
Molecular FormulaC21H11I2N3O2
Molecular Weight591.15 g/mol
Exact Mass590.89
IUPAC Name5,10-diiodo-2-(3-nitrophenyl)-1H-phenanthro[9,10-d]imidazole
SMILESO=[N+]([O-])c1cccc(-c2nc3c4cc(I)ccc4c4ccc(I)cc4c3[nH]2)c1
InChIInChI=1S/C21H11I2N3O2/c22-12-4-6-15-16-7-5-13(23)10-18(16)20-19(17(15)9-12)24-21(25-20)11-2-1-3-14(8-11)26(27)28/h1-10H,(H,24,25)
InChIKeyJYQAKWICJUCBNK-UHFFFAOYSA-N
XLogP6.65
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.15
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 5,10-diiodo-2-(3-nitrophenyl)-1H-phenanthro[9,10-d]imidazole?
The IUPAC name of 5,10-diiodo-2-(3-nitrophenyl)-1H-phenanthro[9,10-d]imidazole (CID 3106584) is 5,10-diiodo-2-(3-nitrophenyl)-1H-phenanthro[9,10-d]imidazole.
What is the SMILES notation for 5,10-diiodo-2-(3-nitrophenyl)-1H-phenanthro[9,10-d]imidazole?
The canonical SMILES for 5,10-diiodo-2-(3-nitrophenyl)-1H-phenanthro[9,10-d]imidazole is O=[N+]([O-])c1cccc(-c2nc3c4cc(I)ccc4c4ccc(I)cc4c3[nH]2)c1.
What is the InChIKey of 5,10-diiodo-2-(3-nitrophenyl)-1H-phenanthro[9,10-d]imidazole?
The InChIKey is JYQAKWICJUCBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11I2N3O2/c22-12-4-6-15-16-7-5-13(23)10-18(16)20-19(17(15)9-12)24-21(25-20)11-2-1-3-14(8-11)26(27)28/h1-10H,(H,24,25).
What are the key properties of 5,10-diiodo-2-(3-nitrophenyl)-1H-phenanthro[9,10-d]imidazole?
5,10-diiodo-2-(3-nitrophenyl)-1H-phenanthro[9,10-d]imidazole has a molecular weight of 591.15 g/mol, XLogP of 6.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-diiodo-2-(3-nitrophenyl)-1H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 3106584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).