1-bromo-4-octyl-2-(3-octylphenyl)benzene

C28H41Br — CID 141358337

IUPAC1-bromo-4-octyl-2-(3-octylphenyl)benzene
SMILESCCCCCCCCc1cccc(-c2cc(CCCCCCCC)ccc2Br)c1
InChIInChI=1S/C28H41Br/c1-3-5-7-9-11-13-16-24-18-15-19-26(22-24)27-23-25(20-21-28(27)29)17-14-12-10-8-6-4-2/h15,18-23H,3-14,16-17H2,1-2H3
InChIKeyKCOJPIDYYLKJGY-UHFFFAOYSA-N
MW457.54 g/mol
LogP9.92
Rot. Bonds15

About 1-bromo-4-octyl-2-(3-octylphenyl)benzene

1-bromo-4-octyl-2-(3-octylphenyl)benzene (PubChem CID 141358337) has the molecular formula C28H41Br and a molecular weight of 457.54 g/mol. Its IUPAC name is 1-bromo-4-octyl-2-(3-octylphenyl)benzene.

Molecular Properties

Compound Name1-bromo-4-octyl-2-(3-octylphenyl)benzene
PubChem CID141358337
Molecular FormulaC28H41Br
Molecular Weight457.54 g/mol
Exact Mass456.24
IUPAC Name1-bromo-4-octyl-2-(3-octylphenyl)benzene
SMILESCCCCCCCCc1cccc(-c2cc(CCCCCCCC)ccc2Br)c1
InChIInChI=1S/C28H41Br/c1-3-5-7-9-11-13-16-24-18-15-19-26(22-24)27-23-25(20-21-28(27)29)17-14-12-10-8-6-4-2/h15,18-23H,3-14,16-17H2,1-2H3
InChIKeyKCOJPIDYYLKJGY-UHFFFAOYSA-N
XLogP9.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-octyl-2-(3-octylphenyl)benzene?
The IUPAC name of 1-bromo-4-octyl-2-(3-octylphenyl)benzene (CID 141358337) is 1-bromo-4-octyl-2-(3-octylphenyl)benzene.
What is the SMILES notation for 1-bromo-4-octyl-2-(3-octylphenyl)benzene?
The canonical SMILES for 1-bromo-4-octyl-2-(3-octylphenyl)benzene is CCCCCCCCc1cccc(-c2cc(CCCCCCCC)ccc2Br)c1.
What is the InChIKey of 1-bromo-4-octyl-2-(3-octylphenyl)benzene?
The InChIKey is KCOJPIDYYLKJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41Br/c1-3-5-7-9-11-13-16-24-18-15-19-26(22-24)27-23-25(20-21-28(27)29)17-14-12-10-8-6-4-2/h15,18-23H,3-14,16-17H2,1-2H3.
What are the key properties of 1-bromo-4-octyl-2-(3-octylphenyl)benzene?
1-bromo-4-octyl-2-(3-octylphenyl)benzene has a molecular weight of 457.54 g/mol, XLogP of 9.92, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-octyl-2-(3-octylphenyl)benzene is sourced from PubChem (CID 141358337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).