1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene

C26H44Br2O2 — CID 22174235

IUPAC1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
SMILESCC(C)CCCC(C)CCOc1cc(Br)c(OCCC(C)CCCC(C)C)cc1Br
InChIInChI=1S/C26H44Br2O2/c1-19(2)9-7-11-21(5)13-15-29-25-17-24(28)26(18-23(25)27)30-16-14-22(6)12-8-10-20(3)4/h17-22H,7-16H2,1-6H3
InChIKeyDSISBFGKIOFXPJ-UHFFFAOYSA-N
MW548.44 g/mol
LogP9.67
Rot. Bonds16

About 1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene

1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene (PubChem CID 22174235) has the molecular formula C26H44Br2O2 and a molecular weight of 548.44 g/mol. Its IUPAC name is 1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene.

Molecular Properties

Compound Name1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
PubChem CID22174235
Molecular FormulaC26H44Br2O2
Molecular Weight548.44 g/mol
Exact Mass546.17
IUPAC Name1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
SMILESCC(C)CCCC(C)CCOc1cc(Br)c(OCCC(C)CCCC(C)C)cc1Br
InChIInChI=1S/C26H44Br2O2/c1-19(2)9-7-11-21(5)13-15-29-25-17-24(28)26(18-23(25)27)30-16-14-22(6)12-8-10-20(3)4/h17-22H,7-16H2,1-6H3
InChIKeyDSISBFGKIOFXPJ-UHFFFAOYSA-N
XLogP9.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.44
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene
CID 90703058
2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
1-bromo-4-[(E)-2-[4-[(E)-2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]-5-methoxy-2-methylbenzene
CID 143125691
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
1,2-dibromo-4,5-bis(3-methylbutoxy)benzene
CID 69302382
3,4,5-tris(3,7-dimethyloctoxy)aniline
CID 72799399
2-[4-(cyanomethyl)-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]acetonitrile
CID 92844029
2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile
CID 5060018
1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
CID 68520492
N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline
CID 22974817
4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde
CID 102037476

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene?
The IUPAC name of 1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene (CID 22174235) is 1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene.
What is the SMILES notation for 1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene?
The canonical SMILES for 1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene is CC(C)CCCC(C)CCOc1cc(Br)c(OCCC(C)CCCC(C)C)cc1Br.
What is the InChIKey of 1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene?
The InChIKey is DSISBFGKIOFXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44Br2O2/c1-19(2)9-7-11-21(5)13-15-29-25-17-24(28)26(18-23(25)27)30-16-14-22(6)12-8-10-20(3)4/h17-22H,7-16H2,1-6H3.
What are the key properties of 1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene?
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene has a molecular weight of 548.44 g/mol, XLogP of 9.67, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene is sourced from PubChem (CID 22174235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).