2-bromo-4,9-dioctylpyrene

C32H41Br — CID 10896431

IUPAC2-bromo-4,9-dioctylpyrene
SMILESCCCCCCCCc1cc2cc(Br)cc3c(CCCCCCCC)cc4cccc1c4c23
InChIInChI=1S/C32H41Br/c1-3-5-7-9-11-13-16-24-21-27-22-28(33)23-30-25(17-14-12-10-8-6-4-2)20-26-18-15-19-29(24)31(26)32(27)30/h15,18-23H,3-14,16-17H2,1-2H3
InChIKeyXGZFLITWOHOOLY-UHFFFAOYSA-N
MW505.58 g/mol
LogP11.15
Rot. Bonds14

About 2-bromo-4,9-dioctylpyrene

2-bromo-4,9-dioctylpyrene (PubChem CID 10896431) has the molecular formula C32H41Br and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-bromo-4,9-dioctylpyrene.

Molecular Properties

Compound Name2-bromo-4,9-dioctylpyrene
PubChem CID10896431
Molecular FormulaC32H41Br
Molecular Weight505.58 g/mol
Exact Mass504.24
IUPAC Name2-bromo-4,9-dioctylpyrene
SMILESCCCCCCCCc1cc2cc(Br)cc3c(CCCCCCCC)cc4cccc1c4c23
InChIInChI=1S/C32H41Br/c1-3-5-7-9-11-13-16-24-21-27-22-28(33)23-30-25(17-14-12-10-8-6-4-2)20-26-18-15-19-29(24)31(26)32(27)30/h15,18-23H,3-14,16-17H2,1-2H3
InChIKeyXGZFLITWOHOOLY-UHFFFAOYSA-N
XLogP11.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 511.15
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,9-dioctylpyrene?
The IUPAC name of 2-bromo-4,9-dioctylpyrene (CID 10896431) is 2-bromo-4,9-dioctylpyrene.
What is the SMILES notation for 2-bromo-4,9-dioctylpyrene?
The canonical SMILES for 2-bromo-4,9-dioctylpyrene is CCCCCCCCc1cc2cc(Br)cc3c(CCCCCCCC)cc4cccc1c4c23.
What is the InChIKey of 2-bromo-4,9-dioctylpyrene?
The InChIKey is XGZFLITWOHOOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41Br/c1-3-5-7-9-11-13-16-24-21-27-22-28(33)23-30-25(17-14-12-10-8-6-4-2)20-26-18-15-19-29(24)31(26)32(27)30/h15,18-23H,3-14,16-17H2,1-2H3.
What are the key properties of 2-bromo-4,9-dioctylpyrene?
2-bromo-4,9-dioctylpyrene has a molecular weight of 505.58 g/mol, XLogP of 11.15, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,9-dioctylpyrene is sourced from PubChem (CID 10896431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).