1,1,8,8,8-pentabromooctylbenzene

C14H17Br5 — CID 141369062

IUPAC1,1,8,8,8-pentabromooctylbenzene
SMILESBrC(Br)(Br)CCCCCCC(Br)(Br)c1ccccc1
InChIInChI=1S/C14H17Br5/c15-13(16,12-8-4-3-5-9-12)10-6-1-2-7-11-14(17,18)19/h3-5,8-9H,1-2,6-7,10-11H2
InChIKeyYDRIFUVXFAZJML-UHFFFAOYSA-N
MW584.81 g/mol
LogP7.81
Rot. Bonds7

About 1,1,8,8,8-pentabromooctylbenzene

1,1,8,8,8-pentabromooctylbenzene (PubChem CID 141369062) has the molecular formula C14H17Br5 and a molecular weight of 584.81 g/mol. Its IUPAC name is 1,1,8,8,8-pentabromooctylbenzene.

Molecular Properties

Compound Name1,1,8,8,8-pentabromooctylbenzene
PubChem CID141369062
Molecular FormulaC14H17Br5
Molecular Weight584.81 g/mol
Exact Mass579.72
IUPAC Name1,1,8,8,8-pentabromooctylbenzene
SMILESBrC(Br)(Br)CCCCCCC(Br)(Br)c1ccccc1
InChIInChI=1S/C14H17Br5/c15-13(16,12-8-4-3-5-9-12)10-6-1-2-7-11-14(17,18)19/h3-5,8-9H,1-2,6-7,10-11H2
InChIKeyYDRIFUVXFAZJML-UHFFFAOYSA-N
XLogP7.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.81
LogP ≤ 57.81
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

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13,13,13-triphenyltridecylphosphanium bromide
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bromo(9,9,9-triphenylnonyl)phosphane
CID 139644220
13,13,13-triphenyltridecan-1-ol
CID 150406449
15-phenylnonacosan-15-ylbenzene
CID 141310981
5-butylhexadecan-5-ylbenzene
CID 173084700
1,1-diphenyldodecan-1-amine
CID 19925745
14,14,14-triphenyltetradecylazanium bromide
CID 69305418
[bromo(diiodo)methyl]benzene
CID 152582923
(1-bromo-1-phenylethyl)benzene
CID 19019197

Frequently Asked Questions

What is the IUPAC name of 1,1,8,8,8-pentabromooctylbenzene?
The IUPAC name of 1,1,8,8,8-pentabromooctylbenzene (CID 141369062) is 1,1,8,8,8-pentabromooctylbenzene.
What is the SMILES notation for 1,1,8,8,8-pentabromooctylbenzene?
The canonical SMILES for 1,1,8,8,8-pentabromooctylbenzene is BrC(Br)(Br)CCCCCCC(Br)(Br)c1ccccc1.
What is the InChIKey of 1,1,8,8,8-pentabromooctylbenzene?
The InChIKey is YDRIFUVXFAZJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br5/c15-13(16,12-8-4-3-5-9-12)10-6-1-2-7-11-14(17,18)19/h3-5,8-9H,1-2,6-7,10-11H2.
What are the key properties of 1,1,8,8,8-pentabromooctylbenzene?
1,1,8,8,8-pentabromooctylbenzene has a molecular weight of 584.81 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,8,8,8-pentabromooctylbenzene is sourced from PubChem (CID 141369062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).