3,4-dibromo-2-[2-(3-methylphenyl)ethynyl]-5-(2-phenylethynyl)selenophene

C21H12Br2Se — CID 71615250

IUPAC3,4-dibromo-2-[2-(3-methylphenyl)ethynyl]-5-(2-phenylethynyl)selenophene
SMILESCc1cccc(C#Cc2[se]c(C#Cc3ccccc3)c(Br)c2Br)c1
InChIInChI=1S/C21H12Br2Se/c1-15-6-5-9-17(14-15)11-13-19-21(23)20(22)18(24-19)12-10-16-7-3-2-4-8-16/h2-9,14H,1H3
InChIKeyDIPNELZZKLCUNU-UHFFFAOYSA-N
MW503.10 g/mol
LogP5.38
Rot. Bonds

About 3,4-dibromo-2-[2-(3-methylphenyl)ethynyl]-5-(2-phenylethynyl)selenophene

3,4-dibromo-2-[2-(3-methylphenyl)ethynyl]-5-(2-phenylethynyl)selenophene (PubChem CID 71615250) has the molecular formula C21H12Br2Se and a molecular weight of 503.10 g/mol. Its IUPAC name is 3,4-dibromo-2-[2-(3-methylphenyl)ethynyl]-5-(2-phenylethynyl)selenophene.

Molecular Properties

Compound Name3,4-dibromo-2-[2-(3-methylphenyl)ethynyl]-5-(2-phenylethynyl)selenophene
PubChem CID71615250
Molecular FormulaC21H12Br2Se
Molecular Weight503.10 g/mol
Exact Mass501.85
IUPAC Name3,4-dibromo-2-[2-(3-methylphenyl)ethynyl]-5-(2-phenylethynyl)selenophene
SMILESCc1cccc(C#Cc2[se]c(C#Cc3ccccc3)c(Br)c2Br)c1
InChIInChI=1S/C21H12Br2Se/c1-15-6-5-9-17(14-15)11-13-19-21(23)20(22)18(24-19)12-10-16-7-3-2-4-8-16/h2-9,14H,1H3
InChIKeyDIPNELZZKLCUNU-UHFFFAOYSA-N
XLogP5.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.10
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-2-[2-(3-methylphenyl)ethynyl]-5-(2-phenylethynyl)selenophene?
The IUPAC name of 3,4-dibromo-2-[2-(3-methylphenyl)ethynyl]-5-(2-phenylethynyl)selenophene (CID 71615250) is 3,4-dibromo-2-[2-(3-methylphenyl)ethynyl]-5-(2-phenylethynyl)selenophene.
What is the SMILES notation for 3,4-dibromo-2-[2-(3-methylphenyl)ethynyl]-5-(2-phenylethynyl)selenophene?
The canonical SMILES for 3,4-dibromo-2-[2-(3-methylphenyl)ethynyl]-5-(2-phenylethynyl)selenophene is Cc1cccc(C#Cc2[se]c(C#Cc3ccccc3)c(Br)c2Br)c1.
What is the InChIKey of 3,4-dibromo-2-[2-(3-methylphenyl)ethynyl]-5-(2-phenylethynyl)selenophene?
The InChIKey is DIPNELZZKLCUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Br2Se/c1-15-6-5-9-17(14-15)11-13-19-21(23)20(22)18(24-19)12-10-16-7-3-2-4-8-16/h2-9,14H,1H3.
What are the key properties of 3,4-dibromo-2-[2-(3-methylphenyl)ethynyl]-5-(2-phenylethynyl)selenophene?
3,4-dibromo-2-[2-(3-methylphenyl)ethynyl]-5-(2-phenylethynyl)selenophene has a molecular weight of 503.10 g/mol, XLogP of 5.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2-[2-(3-methylphenyl)ethynyl]-5-(2-phenylethynyl)selenophene is sourced from PubChem (CID 71615250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).