4-bromo-2,7-ditert-butylpyrene

C24H25Br — CID 15111850

IUPAC4-bromo-2,7-ditert-butylpyrene
SMILESCC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c(Br)cc(c1)c2c34
InChIInChI=1S/C24H25Br/c1-23(2,3)17-9-14-7-8-15-10-18(24(4,5)6)13-19-20(25)12-16(11-17)21(14)22(15)19/h7-13H,1-6H3
InChIKeyXWUKXXMOPHRTRY-UHFFFAOYSA-N
MW393.37 g/mol
LogP7.94
Rot. Bonds

About 4-bromo-2,7-ditert-butylpyrene

4-bromo-2,7-ditert-butylpyrene (PubChem CID 15111850) has the molecular formula C24H25Br and a molecular weight of 393.37 g/mol. Its IUPAC name is 4-bromo-2,7-ditert-butylpyrene.

Molecular Properties

Compound Name4-bromo-2,7-ditert-butylpyrene
PubChem CID15111850
Molecular FormulaC24H25Br
Molecular Weight393.37 g/mol
Exact Mass392.11
IUPAC Name4-bromo-2,7-ditert-butylpyrene
SMILESCC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c(Br)cc(c1)c2c34
InChIInChI=1S/C24H25Br/c1-23(2,3)17-9-14-7-8-15-10-18(24(4,5)6)13-19-20(25)12-16(11-17)21(14)22(15)19/h7-13H,1-6H3
InChIKeyXWUKXXMOPHRTRY-UHFFFAOYSA-N
XLogP7.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.37
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,7-ditert-butylpyrene?
The IUPAC name of 4-bromo-2,7-ditert-butylpyrene (CID 15111850) is 4-bromo-2,7-ditert-butylpyrene.
What is the SMILES notation for 4-bromo-2,7-ditert-butylpyrene?
The canonical SMILES for 4-bromo-2,7-ditert-butylpyrene is CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c(Br)cc(c1)c2c34.
What is the InChIKey of 4-bromo-2,7-ditert-butylpyrene?
The InChIKey is XWUKXXMOPHRTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Br/c1-23(2,3)17-9-14-7-8-15-10-18(24(4,5)6)13-19-20(25)12-16(11-17)21(14)22(15)19/h7-13H,1-6H3.
What are the key properties of 4-bromo-2,7-ditert-butylpyrene?
4-bromo-2,7-ditert-butylpyrene has a molecular weight of 393.37 g/mol, XLogP of 7.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,7-ditert-butylpyrene is sourced from PubChem (CID 15111850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).