1,4-dibromo-2-hexyl-5-pentylbenzene

C17H26Br2 — CID 146208294

IUPAC1,4-dibromo-2-hexyl-5-pentylbenzene
SMILESCCCCCCc1cc(Br)c(CCCCC)cc1Br
InChIInChI=1S/C17H26Br2/c1-3-5-7-9-11-15-13-16(18)14(12-17(15)19)10-8-6-4-2/h12-13H,3-11H2,1-2H3
InChIKeyFTUHHISVKVKKHH-UHFFFAOYSA-N
MW390.20 g/mol
LogP7.07
Rot. Bonds9

About 1,4-dibromo-2-hexyl-5-pentylbenzene

1,4-dibromo-2-hexyl-5-pentylbenzene (PubChem CID 146208294) has the molecular formula C17H26Br2 and a molecular weight of 390.20 g/mol. Its IUPAC name is 1,4-dibromo-2-hexyl-5-pentylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2-hexyl-5-pentylbenzene
PubChem CID146208294
Molecular FormulaC17H26Br2
Molecular Weight390.20 g/mol
Exact Mass388.04
IUPAC Name1,4-dibromo-2-hexyl-5-pentylbenzene
SMILESCCCCCCc1cc(Br)c(CCCCC)cc1Br
InChIInChI=1S/C17H26Br2/c1-3-5-7-9-11-15-13-16(18)14(12-17(15)19)10-8-6-4-2/h12-13H,3-11H2,1-2H3
InChIKeyFTUHHISVKVKKHH-UHFFFAOYSA-N
XLogP7.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.20
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4,5-dimethyl-2-pentylbenzene
CID 123510060
1-bromo-4-[4-[4-[4-[4-[4-[2,5-dihexyl-4-(4-phenylphenyl)phenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene
CID 169036195
3-bromo-4-decylbenzenethiol
CID 19016655
4-bromo-3-hexylphenol
CID 15007737
2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane
CID 10747186
4-bromo-5-butyl-2-propylphenol
CID 118092192
(4-bromo-3-hexylphenyl)-trimethylsilane
CID 59243947
1,4-bis(bromomethyl)-2,5-didodecylbenzene
CID 11017447
2,3,6,7,9,10-hexaheptylanthracene
CID 14089080
5-bromo-4-butyl-2-methylaniline
CID 130538000
1,2,3-tribromo-4-tetradecylbenzene
CID 22756067
3-bromo-4-heptylthiophene
CID 130384503

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-hexyl-5-pentylbenzene?
The IUPAC name of 1,4-dibromo-2-hexyl-5-pentylbenzene (CID 146208294) is 1,4-dibromo-2-hexyl-5-pentylbenzene.
What is the SMILES notation for 1,4-dibromo-2-hexyl-5-pentylbenzene?
The canonical SMILES for 1,4-dibromo-2-hexyl-5-pentylbenzene is CCCCCCc1cc(Br)c(CCCCC)cc1Br.
What is the InChIKey of 1,4-dibromo-2-hexyl-5-pentylbenzene?
The InChIKey is FTUHHISVKVKKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Br2/c1-3-5-7-9-11-15-13-16(18)14(12-17(15)19)10-8-6-4-2/h12-13H,3-11H2,1-2H3.
What are the key properties of 1,4-dibromo-2-hexyl-5-pentylbenzene?
1,4-dibromo-2-hexyl-5-pentylbenzene has a molecular weight of 390.20 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-hexyl-5-pentylbenzene is sourced from PubChem (CID 146208294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).