2-bromo-3-[4-(3-bromo-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene

C20H20Br2 — CID 10550040

IUPAC2-bromo-3-[4-(3-bromo-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene
SMILESBrC1=C(C#CC#CC2=C(Br)C3CCC2CC3)C2CCC1CC2
InChIInChI=1S/C20H20Br2/c21-19-15-9-5-13(6-10-15)17(19)3-1-2-4-18-14-7-11-16(12-8-14)20(18)22/h13-16H,5-12H2
InChIKeyGYIMNAVZSLJMEK-UHFFFAOYSA-N
MW420.19 g/mol
LogP5.93
Rot. Bonds

About 2-bromo-3-[4-(3-bromo-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene

2-bromo-3-[4-(3-bromo-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene (PubChem CID 10550040) has the molecular formula C20H20Br2 and a molecular weight of 420.19 g/mol. Its IUPAC name is 2-bromo-3-[4-(3-bromo-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name2-bromo-3-[4-(3-bromo-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene
PubChem CID10550040
Molecular FormulaC20H20Br2
Molecular Weight420.19 g/mol
Exact Mass417.99
IUPAC Name2-bromo-3-[4-(3-bromo-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene
SMILESBrC1=C(C#CC#CC2=C(Br)C3CCC2CC3)C2CCC1CC2
InChIInChI=1S/C20H20Br2/c21-19-15-9-5-13(6-10-15)17(19)3-1-2-4-18-14-7-11-16(12-8-14)20(18)22/h13-16H,5-12H2
InChIKeyGYIMNAVZSLJMEK-UHFFFAOYSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.19
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[4-(3-bromo-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene?
The IUPAC name of 2-bromo-3-[4-(3-bromo-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene (CID 10550040) is 2-bromo-3-[4-(3-bromo-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 2-bromo-3-[4-(3-bromo-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 2-bromo-3-[4-(3-bromo-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene is BrC1=C(C#CC#CC2=C(Br)C3CCC2CC3)C2CCC1CC2.
What is the InChIKey of 2-bromo-3-[4-(3-bromo-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene?
The InChIKey is GYIMNAVZSLJMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2/c21-19-15-9-5-13(6-10-15)17(19)3-1-2-4-18-14-7-11-16(12-8-14)20(18)22/h13-16H,5-12H2.
What are the key properties of 2-bromo-3-[4-(3-bromo-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene?
2-bromo-3-[4-(3-bromo-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene has a molecular weight of 420.19 g/mol, XLogP of 5.93, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[4-(3-bromo-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 10550040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).