2-bromo-7-tert-butylpyrene

C20H17Br — CID 70702341

IUPAC2-bromo-7-tert-butylpyrene
SMILESCC(C)(C)c1cc2ccc3cc(Br)cc4ccc(c1)c2c34
InChIInChI=1S/C20H17Br/c1-20(2,3)16-8-12-4-6-14-10-17(21)11-15-7-5-13(9-16)18(12)19(14)15/h4-11H,1-3H3
InChIKeyRYLYZVOQPGVCQT-UHFFFAOYSA-N
MW337.26 g/mol
LogP6.64
Rot. Bonds

About 2-bromo-7-tert-butylpyrene

2-bromo-7-tert-butylpyrene (PubChem CID 70702341) has the molecular formula C20H17Br and a molecular weight of 337.26 g/mol. Its IUPAC name is 2-bromo-7-tert-butylpyrene.

Molecular Properties

Compound Name2-bromo-7-tert-butylpyrene
PubChem CID70702341
Molecular FormulaC20H17Br
Molecular Weight337.26 g/mol
Exact Mass336.05
IUPAC Name2-bromo-7-tert-butylpyrene
SMILESCC(C)(C)c1cc2ccc3cc(Br)cc4ccc(c1)c2c34
InChIInChI=1S/C20H17Br/c1-20(2,3)16-8-12-4-6-14-10-17(21)11-15-7-5-13(9-16)18(12)19(14)15/h4-11H,1-3H3
InChIKeyRYLYZVOQPGVCQT-UHFFFAOYSA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.26
LogP ≤ 56.64
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 2-bromo-7-tert-butylpyrene?
The IUPAC name of 2-bromo-7-tert-butylpyrene (CID 70702341) is 2-bromo-7-tert-butylpyrene.
What is the SMILES notation for 2-bromo-7-tert-butylpyrene?
The canonical SMILES for 2-bromo-7-tert-butylpyrene is CC(C)(C)c1cc2ccc3cc(Br)cc4ccc(c1)c2c34.
What is the InChIKey of 2-bromo-7-tert-butylpyrene?
The InChIKey is RYLYZVOQPGVCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br/c1-20(2,3)16-8-12-4-6-14-10-17(21)11-15-7-5-13(9-16)18(12)19(14)15/h4-11H,1-3H3.
What are the key properties of 2-bromo-7-tert-butylpyrene?
2-bromo-7-tert-butylpyrene has a molecular weight of 337.26 g/mol, XLogP of 6.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-tert-butylpyrene is sourced from PubChem (CID 70702341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).