6-bromo-2-(2-chloro-6-fluorophenyl)-3H-phenanthro[9,10-d]imidazole

C21H11BrClFN2 — CID 24860912

IUPAC6-bromo-2-(2-chloro-6-fluorophenyl)-3H-phenanthro[9,10-d]imidazole
SMILESFc1cccc(Cl)c1-c1nc2c3ccccc3c3cc(Br)ccc3c2[nH]1
InChIInChI=1S/C21H11BrClFN2/c22-11-8-9-14-15(10-11)12-4-1-2-5-13(12)19-20(14)26-21(25-19)18-16(23)6-3-7-17(18)24/h1-10H,(H,25,26)
InChIKeyZBUBIVSOEBZSHJ-UHFFFAOYSA-N
MW425.69 g/mol
LogP7.09
Rot. Bonds1

About 6-bromo-2-(2-chloro-6-fluorophenyl)-3H-phenanthro[9,10-d]imidazole

6-bromo-2-(2-chloro-6-fluorophenyl)-3H-phenanthro[9,10-d]imidazole (PubChem CID 24860912) has the molecular formula C21H11BrClFN2 and a molecular weight of 425.69 g/mol. Its IUPAC name is 6-bromo-2-(2-chloro-6-fluorophenyl)-3H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name6-bromo-2-(2-chloro-6-fluorophenyl)-3H-phenanthro[9,10-d]imidazole
PubChem CID24860912
Molecular FormulaC21H11BrClFN2
Molecular Weight425.69 g/mol
Exact Mass423.98
IUPAC Name6-bromo-2-(2-chloro-6-fluorophenyl)-3H-phenanthro[9,10-d]imidazole
SMILESFc1cccc(Cl)c1-c1nc2c3ccccc3c3cc(Br)ccc3c2[nH]1
InChIInChI=1S/C21H11BrClFN2/c22-11-8-9-14-15(10-11)12-4-1-2-5-13(12)19-20(14)26-21(25-19)18-16(23)6-3-7-17(18)24/h1-10H,(H,25,26)
InChIKeyZBUBIVSOEBZSHJ-UHFFFAOYSA-N
XLogP7.09
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.69
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-chloro-6-fluorophenyl)-3H-phenanthro[9,10-d]imidazole?
The IUPAC name of 6-bromo-2-(2-chloro-6-fluorophenyl)-3H-phenanthro[9,10-d]imidazole (CID 24860912) is 6-bromo-2-(2-chloro-6-fluorophenyl)-3H-phenanthro[9,10-d]imidazole.
What is the SMILES notation for 6-bromo-2-(2-chloro-6-fluorophenyl)-3H-phenanthro[9,10-d]imidazole?
The canonical SMILES for 6-bromo-2-(2-chloro-6-fluorophenyl)-3H-phenanthro[9,10-d]imidazole is Fc1cccc(Cl)c1-c1nc2c3ccccc3c3cc(Br)ccc3c2[nH]1.
What is the InChIKey of 6-bromo-2-(2-chloro-6-fluorophenyl)-3H-phenanthro[9,10-d]imidazole?
The InChIKey is ZBUBIVSOEBZSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrClFN2/c22-11-8-9-14-15(10-11)12-4-1-2-5-13(12)19-20(14)26-21(25-19)18-16(23)6-3-7-17(18)24/h1-10H,(H,25,26).
What are the key properties of 6-bromo-2-(2-chloro-6-fluorophenyl)-3H-phenanthro[9,10-d]imidazole?
6-bromo-2-(2-chloro-6-fluorophenyl)-3H-phenanthro[9,10-d]imidazole has a molecular weight of 425.69 g/mol, XLogP of 7.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-chloro-6-fluorophenyl)-3H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 24860912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).