1,4-bis(bromomethyl)-2,5-bis(4-tert-butylphenoxy)benzene

C28H32Br2O2 — CID 100945891

IUPAC1,4-bis(bromomethyl)-2,5-bis(4-tert-butylphenoxy)benzene
SMILESCC(C)(C)c1ccc(Oc2cc(CBr)c(Oc3ccc(C(C)(C)C)cc3)cc2CBr)cc1
InChIInChI=1S/C28H32Br2O2/c1-27(2,3)21-7-11-23(12-8-21)31-25-15-20(18-30)26(16-19(25)17-29)32-24-13-9-22(10-14-24)28(4,5)6/h7-16H,17-18H2,1-6H3
InChIKeyWEQSUWWYKSSYBM-UHFFFAOYSA-N
MW560.37 g/mol
LogP9.66
Rot. Bonds6

About 1,4-bis(bromomethyl)-2,5-bis(4-tert-butylphenoxy)benzene

1,4-bis(bromomethyl)-2,5-bis(4-tert-butylphenoxy)benzene (PubChem CID 100945891) has the molecular formula C28H32Br2O2 and a molecular weight of 560.37 g/mol. Its IUPAC name is 1,4-bis(bromomethyl)-2,5-bis(4-tert-butylphenoxy)benzene.

Molecular Properties

Compound Name1,4-bis(bromomethyl)-2,5-bis(4-tert-butylphenoxy)benzene
PubChem CID100945891
Molecular FormulaC28H32Br2O2
Molecular Weight560.37 g/mol
Exact Mass558.08
IUPAC Name1,4-bis(bromomethyl)-2,5-bis(4-tert-butylphenoxy)benzene
SMILESCC(C)(C)c1ccc(Oc2cc(CBr)c(Oc3ccc(C(C)(C)C)cc3)cc2CBr)cc1
InChIInChI=1S/C28H32Br2O2/c1-27(2,3)21-7-11-23(12-8-21)31-25-15-20(18-30)26(16-19(25)17-29)32-24-13-9-22(10-14-24)28(4,5)6/h7-16H,17-18H2,1-6H3
InChIKeyWEQSUWWYKSSYBM-UHFFFAOYSA-N
XLogP9.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.37
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-2-(4-tert-butylphenoxy)benzene
CID 75365477
4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene
CID 107086858
[2-(4-tert-butylphenoxy)-4-methylphenyl]methanamine
CID 63456891
[3-bromo-4-(4-tert-butylphenoxy)phenyl]methanamine
CID 82798328
CID 70280066
CID 70280066
1-[5-bromo-2-(4-tert-butylphenoxy)phenyl]ethanol
CID 82957796
1-[5-bromo-2-(bromomethyl)phenoxy]-4-tert-butyl-2-methylbenzene
CID 107087596
1-[2-(bromomethyl)-4-chlorophenoxy]-4-tert-butyl-2-methylbenzene
CID 107087609
(1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol
CID 78944751
1-(4-tert-butylphenoxy)-2,4-difluorobenzene
CID 70799684
[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]methanol
CID 58007706
[3-(4-tert-butylphenoxy)-4-methylphenyl]methanamine
CID 105406659

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(bromomethyl)-2,5-bis(4-tert-butylphenoxy)benzene?
The IUPAC name of 1,4-bis(bromomethyl)-2,5-bis(4-tert-butylphenoxy)benzene (CID 100945891) is 1,4-bis(bromomethyl)-2,5-bis(4-tert-butylphenoxy)benzene.
What is the SMILES notation for 1,4-bis(bromomethyl)-2,5-bis(4-tert-butylphenoxy)benzene?
The canonical SMILES for 1,4-bis(bromomethyl)-2,5-bis(4-tert-butylphenoxy)benzene is CC(C)(C)c1ccc(Oc2cc(CBr)c(Oc3ccc(C(C)(C)C)cc3)cc2CBr)cc1.
What is the InChIKey of 1,4-bis(bromomethyl)-2,5-bis(4-tert-butylphenoxy)benzene?
The InChIKey is WEQSUWWYKSSYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Br2O2/c1-27(2,3)21-7-11-23(12-8-21)31-25-15-20(18-30)26(16-19(25)17-29)32-24-13-9-22(10-14-24)28(4,5)6/h7-16H,17-18H2,1-6H3.
What are the key properties of 1,4-bis(bromomethyl)-2,5-bis(4-tert-butylphenoxy)benzene?
1,4-bis(bromomethyl)-2,5-bis(4-tert-butylphenoxy)benzene has a molecular weight of 560.37 g/mol, XLogP of 9.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(bromomethyl)-2,5-bis(4-tert-butylphenoxy)benzene is sourced from PubChem (CID 100945891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).