1,3-dibromo-5-(3,5-ditert-butylphenyl)benzene

C20H24Br2 — CID 126607959

IUPAC1,3-dibromo-5-(3,5-ditert-butylphenyl)benzene
SMILESCC(C)(C)c1cc(-c2cc(Br)cc(Br)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C20H24Br2/c1-19(2,3)15-7-13(8-16(11-15)20(4,5)6)14-9-17(21)12-18(22)10-14/h7-12H,1-6H3
InChIKeyASOYQEMUPILFJS-UHFFFAOYSA-N
MW424.22 g/mol
LogP7.47
Rot. Bonds1

About 1,3-dibromo-5-(3,5-ditert-butylphenyl)benzene

1,3-dibromo-5-(3,5-ditert-butylphenyl)benzene (PubChem CID 126607959) has the molecular formula C20H24Br2 and a molecular weight of 424.22 g/mol. Its IUPAC name is 1,3-dibromo-5-(3,5-ditert-butylphenyl)benzene.

Molecular Properties

Compound Name1,3-dibromo-5-(3,5-ditert-butylphenyl)benzene
PubChem CID126607959
Molecular FormulaC20H24Br2
Molecular Weight424.22 g/mol
Exact Mass422.02
IUPAC Name1,3-dibromo-5-(3,5-ditert-butylphenyl)benzene
SMILESCC(C)(C)c1cc(-c2cc(Br)cc(Br)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C20H24Br2/c1-19(2,3)15-7-13(8-16(11-15)20(4,5)6)14-9-17(21)12-18(22)10-14/h7-12H,1-6H3
InChIKeyASOYQEMUPILFJS-UHFFFAOYSA-N
XLogP7.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.22
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-(3,5-ditert-butylphenyl)benzene?
The IUPAC name of 1,3-dibromo-5-(3,5-ditert-butylphenyl)benzene (CID 126607959) is 1,3-dibromo-5-(3,5-ditert-butylphenyl)benzene.
What is the SMILES notation for 1,3-dibromo-5-(3,5-ditert-butylphenyl)benzene?
The canonical SMILES for 1,3-dibromo-5-(3,5-ditert-butylphenyl)benzene is CC(C)(C)c1cc(-c2cc(Br)cc(Br)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 1,3-dibromo-5-(3,5-ditert-butylphenyl)benzene?
The InChIKey is ASOYQEMUPILFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Br2/c1-19(2,3)15-7-13(8-16(11-15)20(4,5)6)14-9-17(21)12-18(22)10-14/h7-12H,1-6H3.
What are the key properties of 1,3-dibromo-5-(3,5-ditert-butylphenyl)benzene?
1,3-dibromo-5-(3,5-ditert-butylphenyl)benzene has a molecular weight of 424.22 g/mol, XLogP of 7.47, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-(3,5-ditert-butylphenyl)benzene is sourced from PubChem (CID 126607959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).