1,4-bis(bromomethyl)-2,5-didodecylbenzene

C32H56Br2 — CID 11017447

IUPAC1,4-bis(bromomethyl)-2,5-didodecylbenzene
SMILESCCCCCCCCCCCCc1cc(CBr)c(CCCCCCCCCCCC)cc1CBr
InChIInChI=1S/C32H56Br2/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-32(28-34)30(26-31(29)27-33)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27-28H2,1-2H3
InChIKeyLZMKVABPHMSORM-UHFFFAOYSA-N
MW600.61 g/mol
LogP12.40
Rot. Bonds24

About 1,4-bis(bromomethyl)-2,5-didodecylbenzene

1,4-bis(bromomethyl)-2,5-didodecylbenzene (PubChem CID 11017447) has the molecular formula C32H56Br2 and a molecular weight of 600.61 g/mol. Its IUPAC name is 1,4-bis(bromomethyl)-2,5-didodecylbenzene.

Molecular Properties

Compound Name1,4-bis(bromomethyl)-2,5-didodecylbenzene
PubChem CID11017447
Molecular FormulaC32H56Br2
Molecular Weight600.61 g/mol
Exact Mass598.27
IUPAC Name1,4-bis(bromomethyl)-2,5-didodecylbenzene
SMILESCCCCCCCCCCCCc1cc(CBr)c(CCCCCCCCCCCC)cc1CBr
InChIInChI=1S/C32H56Br2/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-32(28-34)30(26-31(29)27-33)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27-28H2,1-2H3
InChIKeyLZMKVABPHMSORM-UHFFFAOYSA-N
XLogP12.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.61
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-(bromomethyl)-7-hexyl-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 22456869
1-(bromomethyl)-2-pentylbenzene
CID 19779718
1,2-bis(bromomethyl)-4-decylbenzene
CID 139761482
1,4-bis(chloromethyl)-2,5-didodecylbenzene
CID 71381372
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
4,5-didecylbenzene-1,2-diol
CID 15667809
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(bromomethyl)-2,5-didodecylbenzene?
The IUPAC name of 1,4-bis(bromomethyl)-2,5-didodecylbenzene (CID 11017447) is 1,4-bis(bromomethyl)-2,5-didodecylbenzene.
What is the SMILES notation for 1,4-bis(bromomethyl)-2,5-didodecylbenzene?
The canonical SMILES for 1,4-bis(bromomethyl)-2,5-didodecylbenzene is CCCCCCCCCCCCc1cc(CBr)c(CCCCCCCCCCCC)cc1CBr.
What is the InChIKey of 1,4-bis(bromomethyl)-2,5-didodecylbenzene?
The InChIKey is LZMKVABPHMSORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56Br2/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-32(28-34)30(26-31(29)27-33)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27-28H2,1-2H3.
What are the key properties of 1,4-bis(bromomethyl)-2,5-didodecylbenzene?
1,4-bis(bromomethyl)-2,5-didodecylbenzene has a molecular weight of 600.61 g/mol, XLogP of 12.40, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(bromomethyl)-2,5-didodecylbenzene is sourced from PubChem (CID 11017447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).