5-bromo-2-octylpyrene

C24H25Br — CID 140890961

IUPAC5-bromo-2-octylpyrene
SMILESCCCCCCCCc1cc2ccc3cccc4c(Br)cc(c1)c2c34
InChIInChI=1S/C24H25Br/c1-2-3-4-5-6-7-9-17-14-19-13-12-18-10-8-11-21-22(25)16-20(15-17)23(19)24(18)21/h8,10-16H,2-7,9H2,1H3
InChIKeyKPSGWKKFLYZVMR-UHFFFAOYSA-N
MW393.37 g/mol
LogP8.25
Rot. Bonds7

About 5-bromo-2-octylpyrene

5-bromo-2-octylpyrene (PubChem CID 140890961) has the molecular formula C24H25Br and a molecular weight of 393.37 g/mol. Its IUPAC name is 5-bromo-2-octylpyrene.

Molecular Properties

Compound Name5-bromo-2-octylpyrene
PubChem CID140890961
Molecular FormulaC24H25Br
Molecular Weight393.37 g/mol
Exact Mass392.11
IUPAC Name5-bromo-2-octylpyrene
SMILESCCCCCCCCc1cc2ccc3cccc4c(Br)cc(c1)c2c34
InChIInChI=1S/C24H25Br/c1-2-3-4-5-6-7-9-17-14-19-13-12-18-10-8-11-21-22(25)16-20(15-17)23(19)24(18)21/h8,10-16H,2-7,9H2,1H3
InChIKeyKPSGWKKFLYZVMR-UHFFFAOYSA-N
XLogP8.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.37
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-bromopyrene
CID 3014036
2,7-dipentylpyrene
CID 174968466
1-hexadecylpyrene
CID 12966317
2-hexylpyren-1-amine
CID 87887526
6,13-dibromo-2-tetracosylpentacene
CID 162372248
1-naphthalen-1-yl-3-pentylnaphthalene
CID 23002709
1-dodecyl-2-naphthalen-2-ylpyrene
CID 174543622
2,3-dibromo-1,8-dioctylnaphthalene
CID 101389818
1-hexylbenzo[a]pyrene
CID 139846085
9-hexylpyren-1-amine
CID 87887470
2-octylanthracene
CID 23131226
ethane;2-hexylnaphthalene
CID 142191207

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-octylpyrene?
The IUPAC name of 5-bromo-2-octylpyrene (CID 140890961) is 5-bromo-2-octylpyrene.
What is the SMILES notation for 5-bromo-2-octylpyrene?
The canonical SMILES for 5-bromo-2-octylpyrene is CCCCCCCCc1cc2ccc3cccc4c(Br)cc(c1)c2c34.
What is the InChIKey of 5-bromo-2-octylpyrene?
The InChIKey is KPSGWKKFLYZVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Br/c1-2-3-4-5-6-7-9-17-14-19-13-12-18-10-8-11-21-22(25)16-20(15-17)23(19)24(18)21/h8,10-16H,2-7,9H2,1H3.
What are the key properties of 5-bromo-2-octylpyrene?
5-bromo-2-octylpyrene has a molecular weight of 393.37 g/mol, XLogP of 8.25, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-octylpyrene is sourced from PubChem (CID 140890961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).