1,6-ditert-butylpyrene

C24H26 — CID 628771

IUPAC1,6-ditert-butylpyrene
SMILESCC(C)(C)c1ccc2ccc3c(C(C)(C)C)ccc4ccc1c2c43
InChIInChI=1S/C24H26/c1-23(2,3)19-13-9-15-8-12-18-20(24(4,5)6)14-10-16-7-11-17(19)21(15)22(16)18/h7-14H,1-6H3
InChIKeyOJKOMTHSAKFOHL-UHFFFAOYSA-N
MW314.47 g/mol
LogP7.18
Rot. Bonds

About 1,6-ditert-butylpyrene

1,6-ditert-butylpyrene (PubChem CID 628771) has the molecular formula C24H26 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1,6-ditert-butylpyrene.

Molecular Properties

Compound Name1,6-ditert-butylpyrene
PubChem CID628771
Molecular FormulaC24H26
Molecular Weight314.47 g/mol
Exact Mass314.20
IUPAC Name1,6-ditert-butylpyrene
SMILESCC(C)(C)c1ccc2ccc3c(C(C)(C)C)ccc4ccc1c2c43
InChIInChI=1S/C24H26/c1-23(2,3)19-13-9-15-8-12-18-20(24(4,5)6)14-10-16-7-11-17(19)21(15)22(16)18/h7-14H,1-6H3
InChIKeyOJKOMTHSAKFOHL-UHFFFAOYSA-N
XLogP7.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 57.18
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 1,6-ditert-butylpyrene?
The IUPAC name of 1,6-ditert-butylpyrene (CID 628771) is 1,6-ditert-butylpyrene.
What is the SMILES notation for 1,6-ditert-butylpyrene?
The canonical SMILES for 1,6-ditert-butylpyrene is CC(C)(C)c1ccc2ccc3c(C(C)(C)C)ccc4ccc1c2c43.
What is the InChIKey of 1,6-ditert-butylpyrene?
The InChIKey is OJKOMTHSAKFOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26/c1-23(2,3)19-13-9-15-8-12-18-20(24(4,5)6)14-10-16-7-11-17(19)21(15)22(16)18/h7-14H,1-6H3.
What are the key properties of 1,6-ditert-butylpyrene?
1,6-ditert-butylpyrene has a molecular weight of 314.47 g/mol, XLogP of 7.18, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-ditert-butylpyrene is sourced from PubChem (CID 628771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).