1,4-dibromo-2-[8-[8-(2,5-dibromophenyl)octylsulfanyl]octyl]benzene

C28H38Br4S — CID 141099500

IUPAC1,4-dibromo-2-[8-[8-(2,5-dibromophenyl)octylsulfanyl]octyl]benzene
SMILESBrc1ccc(Br)c(CCCCCCCCSCCCCCCCCc2cc(Br)ccc2Br)c1
InChIInChI=1S/C28H38Br4S/c29-25-15-17-27(31)23(21-25)13-9-5-1-3-7-11-19-33-20-12-8-4-2-6-10-14-24-22-26(30)16-18-28(24)32/h15-18,21-22H,1-14,19-20H2
InChIKeyGWHXWZGKYUVKPV-UHFFFAOYSA-N
MW726.29 g/mol
LogP11.94
Rot. Bonds18

About 1,4-dibromo-2-[8-[8-(2,5-dibromophenyl)octylsulfanyl]octyl]benzene

1,4-dibromo-2-[8-[8-(2,5-dibromophenyl)octylsulfanyl]octyl]benzene (PubChem CID 141099500) has the molecular formula C28H38Br4S and a molecular weight of 726.29 g/mol. Its IUPAC name is 1,4-dibromo-2-[8-[8-(2,5-dibromophenyl)octylsulfanyl]octyl]benzene.

Molecular Properties

Compound Name1,4-dibromo-2-[8-[8-(2,5-dibromophenyl)octylsulfanyl]octyl]benzene
PubChem CID141099500
Molecular FormulaC28H38Br4S
Molecular Weight726.29 g/mol
Exact Mass721.94
IUPAC Name1,4-dibromo-2-[8-[8-(2,5-dibromophenyl)octylsulfanyl]octyl]benzene
SMILESBrc1ccc(Br)c(CCCCCCCCSCCCCCCCCc2cc(Br)ccc2Br)c1
InChIInChI=1S/C28H38Br4S/c29-25-15-17-27(31)23(21-25)13-9-5-1-3-7-11-19-33-20-12-8-4-2-6-10-14-24-22-26(30)16-18-28(24)32/h15-18,21-22H,1-14,19-20H2
InChIKeyGWHXWZGKYUVKPV-UHFFFAOYSA-N
XLogP11.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.29
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(2,5-dibromophenyl)hexan-1-amine
CID 65301155
5-(2,5-dibromophenyl)pentan-1-amine
CID 65301153
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CID 141294018
5-(2,5-dibromophenyl)-N-propylpentan-1-amine
CID 65300495
4-(2,5-dibromophenyl)-N-propylbutan-1-amine
CID 65305623
4-bromo-2-dodecylphenol
CID 25207881
4-bromo-3-hexylphenol
CID 15007737
4-bromo-2-hexylphenol
CID 22134514
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
4-bromo-2-butylaniline
CID 23053370
1-bromo-2-[5-(4-bromophenyl)pentyl]benzene
CID 173152219
2,4-dibromo-1-[2-[2-(2,4-dibromophenyl)ethyldisulfanyl]ethyl]benzene
CID 87271431

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-[8-[8-(2,5-dibromophenyl)octylsulfanyl]octyl]benzene?
The IUPAC name of 1,4-dibromo-2-[8-[8-(2,5-dibromophenyl)octylsulfanyl]octyl]benzene (CID 141099500) is 1,4-dibromo-2-[8-[8-(2,5-dibromophenyl)octylsulfanyl]octyl]benzene.
What is the SMILES notation for 1,4-dibromo-2-[8-[8-(2,5-dibromophenyl)octylsulfanyl]octyl]benzene?
The canonical SMILES for 1,4-dibromo-2-[8-[8-(2,5-dibromophenyl)octylsulfanyl]octyl]benzene is Brc1ccc(Br)c(CCCCCCCCSCCCCCCCCc2cc(Br)ccc2Br)c1.
What is the InChIKey of 1,4-dibromo-2-[8-[8-(2,5-dibromophenyl)octylsulfanyl]octyl]benzene?
The InChIKey is GWHXWZGKYUVKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38Br4S/c29-25-15-17-27(31)23(21-25)13-9-5-1-3-7-11-19-33-20-12-8-4-2-6-10-14-24-22-26(30)16-18-28(24)32/h15-18,21-22H,1-14,19-20H2.
What are the key properties of 1,4-dibromo-2-[8-[8-(2,5-dibromophenyl)octylsulfanyl]octyl]benzene?
1,4-dibromo-2-[8-[8-(2,5-dibromophenyl)octylsulfanyl]octyl]benzene has a molecular weight of 726.29 g/mol, XLogP of 11.94, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-[8-[8-(2,5-dibromophenyl)octylsulfanyl]octyl]benzene is sourced from PubChem (CID 141099500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).