6-iodo-2-(4-methylphenyl)-3-phenylquinoxaline

C21H15IN2 — CID 70894334

IUPAC6-iodo-2-(4-methylphenyl)-3-phenylquinoxaline
SMILESCc1ccc(-c2nc3ccc(I)cc3nc2-c2ccccc2)cc1
InChIInChI=1S/C21H15IN2/c1-14-7-9-16(10-8-14)21-20(15-5-3-2-4-6-15)24-19-13-17(22)11-12-18(19)23-21/h2-13H,1H3
InChIKeyQJLYZQZZRKTYMC-UHFFFAOYSA-N
MW422.27 g/mol
LogP5.88
Rot. Bonds2

About 6-iodo-2-(4-methylphenyl)-3-phenylquinoxaline

6-iodo-2-(4-methylphenyl)-3-phenylquinoxaline (PubChem CID 70894334) has the molecular formula C21H15IN2 and a molecular weight of 422.27 g/mol. Its IUPAC name is 6-iodo-2-(4-methylphenyl)-3-phenylquinoxaline.

Molecular Properties

Compound Name6-iodo-2-(4-methylphenyl)-3-phenylquinoxaline
PubChem CID70894334
Molecular FormulaC21H15IN2
Molecular Weight422.27 g/mol
Exact Mass422.03
IUPAC Name6-iodo-2-(4-methylphenyl)-3-phenylquinoxaline
SMILESCc1ccc(-c2nc3ccc(I)cc3nc2-c2ccccc2)cc1
InChIInChI=1S/C21H15IN2/c1-14-7-9-16(10-8-14)21-20(15-5-3-2-4-6-15)24-19-13-17(22)11-12-18(19)23-21/h2-13H,1H3
InChIKeyQJLYZQZZRKTYMC-UHFFFAOYSA-N
XLogP5.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.27
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-(4-methylphenyl)-3-phenylquinoxaline?
The IUPAC name of 6-iodo-2-(4-methylphenyl)-3-phenylquinoxaline (CID 70894334) is 6-iodo-2-(4-methylphenyl)-3-phenylquinoxaline.
What is the SMILES notation for 6-iodo-2-(4-methylphenyl)-3-phenylquinoxaline?
The canonical SMILES for 6-iodo-2-(4-methylphenyl)-3-phenylquinoxaline is Cc1ccc(-c2nc3ccc(I)cc3nc2-c2ccccc2)cc1.
What is the InChIKey of 6-iodo-2-(4-methylphenyl)-3-phenylquinoxaline?
The InChIKey is QJLYZQZZRKTYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15IN2/c1-14-7-9-16(10-8-14)21-20(15-5-3-2-4-6-15)24-19-13-17(22)11-12-18(19)23-21/h2-13H,1H3.
What are the key properties of 6-iodo-2-(4-methylphenyl)-3-phenylquinoxaline?
6-iodo-2-(4-methylphenyl)-3-phenylquinoxaline has a molecular weight of 422.27 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-(4-methylphenyl)-3-phenylquinoxaline is sourced from PubChem (CID 70894334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).