5-iodo-2-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazole

C22H15IN2O — CID 2254327

IUPAC5-iodo-2-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazole
SMILESCOc1ccc(-c2nc3c4cc(I)ccc4c4ccccc4c3[nH]2)cc1
InChIInChI=1S/C22H15IN2O/c1-26-15-9-6-13(7-10-15)22-24-20-18-5-3-2-4-16(18)17-11-8-14(23)12-19(17)21(20)25-22/h2-12H,1H3,(H,24,25)
InChIKeyKOOFLHAQXBQARJ-UHFFFAOYSA-N
MW450.28 g/mol
LogP6.15
Rot. Bonds2

About 5-iodo-2-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazole

5-iodo-2-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazole (PubChem CID 2254327) has the molecular formula C22H15IN2O and a molecular weight of 450.28 g/mol. Its IUPAC name is 5-iodo-2-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name5-iodo-2-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazole
PubChem CID2254327
Molecular FormulaC22H15IN2O
Molecular Weight450.28 g/mol
Exact Mass450.02
IUPAC Name5-iodo-2-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazole
SMILESCOc1ccc(-c2nc3c4cc(I)ccc4c4ccccc4c3[nH]2)cc1
InChIInChI=1S/C22H15IN2O/c1-26-15-9-6-13(7-10-15)22-24-20-18-5-3-2-4-16(18)17-11-8-14(23)12-19(17)21(20)25-22/h2-12H,1H3,(H,24,25)
InChIKeyKOOFLHAQXBQARJ-UHFFFAOYSA-N
XLogP6.15
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.28
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-iodo-2-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazole?
The IUPAC name of 5-iodo-2-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazole (CID 2254327) is 5-iodo-2-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazole.
What is the SMILES notation for 5-iodo-2-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazole?
The canonical SMILES for 5-iodo-2-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazole is COc1ccc(-c2nc3c4cc(I)ccc4c4ccccc4c3[nH]2)cc1.
What is the InChIKey of 5-iodo-2-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazole?
The InChIKey is KOOFLHAQXBQARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15IN2O/c1-26-15-9-6-13(7-10-15)22-24-20-18-5-3-2-4-16(18)17-11-8-14(23)12-19(17)21(20)25-22/h2-12H,1H3,(H,24,25).
What are the key properties of 5-iodo-2-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazole?
5-iodo-2-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazole has a molecular weight of 450.28 g/mol, XLogP of 6.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 2254327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).