5-bromo-3-[(E)-2-(3,4-diethylphenyl)ethenyl]-2-(6-iodo-5-methyl-3-pyridinyl)pyridine

C23H22BrIN2 — CID 166743201

IUPAC5-bromo-3-[(E)-2-(3,4-diethylphenyl)ethenyl]-2-(6-iodo-5-methyl-3-pyridinyl)pyridine
SMILESCCc1ccc(/C=C/c2cc(Br)cnc2-c2cnc(I)c(C)c2)cc1CC
InChIInChI=1S/C23H22BrIN2/c1-4-17-8-6-16(11-18(17)5-2)7-9-19-12-21(24)14-26-22(19)20-10-15(3)23(25)27-13-20/h6-14H,4-5H2,1-3H3/b9-7+
InChIKeyXCTKFEDKLVLJOW-VQHVLOKHSA-N
MW533.25 g/mol
LogP7.11
Rot. Bonds5

About 5-bromo-3-[(E)-2-(3,4-diethylphenyl)ethenyl]-2-(6-iodo-5-methyl-3-pyridinyl)pyridine

5-bromo-3-[(E)-2-(3,4-diethylphenyl)ethenyl]-2-(6-iodo-5-methyl-3-pyridinyl)pyridine (PubChem CID 166743201) has the molecular formula C23H22BrIN2 and a molecular weight of 533.25 g/mol. Its IUPAC name is 5-bromo-3-[(E)-2-(3,4-diethylphenyl)ethenyl]-2-(6-iodo-5-methyl-3-pyridinyl)pyridine.

Molecular Properties

Compound Name5-bromo-3-[(E)-2-(3,4-diethylphenyl)ethenyl]-2-(6-iodo-5-methyl-3-pyridinyl)pyridine
PubChem CID166743201
Molecular FormulaC23H22BrIN2
Molecular Weight533.25 g/mol
Exact Mass532.00
IUPAC Name5-bromo-3-[(E)-2-(3,4-diethylphenyl)ethenyl]-2-(6-iodo-5-methyl-3-pyridinyl)pyridine
SMILESCCc1ccc(/C=C/c2cc(Br)cnc2-c2cnc(I)c(C)c2)cc1CC
InChIInChI=1S/C23H22BrIN2/c1-4-17-8-6-16(11-18(17)5-2)7-9-19-12-21(24)14-26-22(19)20-10-15(3)23(25)27-13-20/h6-14H,4-5H2,1-3H3/b9-7+
InChIKeyXCTKFEDKLVLJOW-VQHVLOKHSA-N
XLogP7.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.25
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-bromo-3-[(E)-2-(3,4-diethylphenyl)ethenyl]-2-(6-iodo-5-methyl-3-pyridinyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(E)-2-(3,4-diethylphenyl)ethenyl]-2-(6-iodo-5-methyl-3-pyridinyl)pyridine?
The IUPAC name of 5-bromo-3-[(E)-2-(3,4-diethylphenyl)ethenyl]-2-(6-iodo-5-methyl-3-pyridinyl)pyridine (CID 166743201) is 5-bromo-3-[(E)-2-(3,4-diethylphenyl)ethenyl]-2-(6-iodo-5-methyl-3-pyridinyl)pyridine.
What is the SMILES notation for 5-bromo-3-[(E)-2-(3,4-diethylphenyl)ethenyl]-2-(6-iodo-5-methyl-3-pyridinyl)pyridine?
The canonical SMILES for 5-bromo-3-[(E)-2-(3,4-diethylphenyl)ethenyl]-2-(6-iodo-5-methyl-3-pyridinyl)pyridine is CCc1ccc(/C=C/c2cc(Br)cnc2-c2cnc(I)c(C)c2)cc1CC.
What is the InChIKey of 5-bromo-3-[(E)-2-(3,4-diethylphenyl)ethenyl]-2-(6-iodo-5-methyl-3-pyridinyl)pyridine?
The InChIKey is XCTKFEDKLVLJOW-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H22BrIN2/c1-4-17-8-6-16(11-18(17)5-2)7-9-19-12-21(24)14-26-22(19)20-10-15(3)23(25)27-13-20/h6-14H,4-5H2,1-3H3/b9-7+.
What are the key properties of 5-bromo-3-[(E)-2-(3,4-diethylphenyl)ethenyl]-2-(6-iodo-5-methyl-3-pyridinyl)pyridine?
5-bromo-3-[(E)-2-(3,4-diethylphenyl)ethenyl]-2-(6-iodo-5-methyl-3-pyridinyl)pyridine has a molecular weight of 533.25 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(E)-2-(3,4-diethylphenyl)ethenyl]-2-(6-iodo-5-methyl-3-pyridinyl)pyridine is sourced from PubChem (CID 166743201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).