4,10-ditert-butylpyrene

C24H26 — CID 140674457

IUPAC4,10-ditert-butylpyrene
SMILESCC(C)(C)c1cc2cccc3cc(C(C)(C)C)c4cccc1c4c23
InChIInChI=1S/C24H26/c1-23(2,3)19-13-15-9-7-10-16-14-20(24(4,5)6)18-12-8-11-17(19)22(18)21(15)16/h7-14H,1-6H3
InChIKeyVORLULDQXXHBSQ-UHFFFAOYSA-N
MW314.47 g/mol
LogP7.18
Rot. Bonds

About 4,10-ditert-butylpyrene

4,10-ditert-butylpyrene (PubChem CID 140674457) has the molecular formula C24H26 and a molecular weight of 314.47 g/mol. Its IUPAC name is 4,10-ditert-butylpyrene.

Molecular Properties

Compound Name4,10-ditert-butylpyrene
PubChem CID140674457
Molecular FormulaC24H26
Molecular Weight314.47 g/mol
Exact Mass314.20
IUPAC Name4,10-ditert-butylpyrene
SMILESCC(C)(C)c1cc2cccc3cc(C(C)(C)C)c4cccc1c4c23
InChIInChI=1S/C24H26/c1-23(2,3)19-13-15-9-7-10-16-14-20(24(4,5)6)18-12-8-11-17(19)22(18)21(15)16/h7-14H,1-6H3
InChIKeyVORLULDQXXHBSQ-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 4,10-ditert-butylpyrene?
The IUPAC name of 4,10-ditert-butylpyrene (CID 140674457) is 4,10-ditert-butylpyrene.
What is the SMILES notation for 4,10-ditert-butylpyrene?
The canonical SMILES for 4,10-ditert-butylpyrene is CC(C)(C)c1cc2cccc3cc(C(C)(C)C)c4cccc1c4c23.
What is the InChIKey of 4,10-ditert-butylpyrene?
The InChIKey is VORLULDQXXHBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26/c1-23(2,3)19-13-15-9-7-10-16-14-20(24(4,5)6)18-12-8-11-17(19)22(18)21(15)16/h7-14H,1-6H3.
What are the key properties of 4,10-ditert-butylpyrene?
4,10-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 4,10-ditert-butylpyrene is sourced from PubChem (CID 140674457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).