1,6-ditert-butyl-3,8-dimethylpyrene

C26H30 — CID 59510192

IUPAC1,6-ditert-butyl-3,8-dimethylpyrene
SMILESCc1cc(C(C)(C)C)c2ccc3c(C)cc(C(C)(C)C)c4ccc1c2c34
InChIInChI=1S/C26H30/c1-15-13-21(25(3,4)5)19-12-10-18-16(2)14-22(26(6,7)8)20-11-9-17(15)23(19)24(18)20/h9-14H,1-8H3
InChIKeyQTAVPYIPIMGXSA-UHFFFAOYSA-N
MW342.53 g/mol
LogP7.80
Rot. Bonds

About 1,6-ditert-butyl-3,8-dimethylpyrene

1,6-ditert-butyl-3,8-dimethylpyrene (PubChem CID 59510192) has the molecular formula C26H30 and a molecular weight of 342.53 g/mol. Its IUPAC name is 1,6-ditert-butyl-3,8-dimethylpyrene.

Molecular Properties

Compound Name1,6-ditert-butyl-3,8-dimethylpyrene
PubChem CID59510192
Molecular FormulaC26H30
Molecular Weight342.53 g/mol
Exact Mass342.23
IUPAC Name1,6-ditert-butyl-3,8-dimethylpyrene
SMILESCc1cc(C(C)(C)C)c2ccc3c(C)cc(C(C)(C)C)c4ccc1c2c34
InChIInChI=1S/C26H30/c1-15-13-21(25(3,4)5)19-12-10-18-16(2)14-22(26(6,7)8)20-11-9-17(15)23(19)24(18)20/h9-14H,1-8H3
InChIKeyQTAVPYIPIMGXSA-UHFFFAOYSA-N
XLogP7.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,6-ditert-butyl-3,8-dimethylpyrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,6-ditert-butyl-3,8-dimethylpyrene?
The IUPAC name of 1,6-ditert-butyl-3,8-dimethylpyrene (CID 59510192) is 1,6-ditert-butyl-3,8-dimethylpyrene.
What is the SMILES notation for 1,6-ditert-butyl-3,8-dimethylpyrene?
The canonical SMILES for 1,6-ditert-butyl-3,8-dimethylpyrene is Cc1cc(C(C)(C)C)c2ccc3c(C)cc(C(C)(C)C)c4ccc1c2c34.
What is the InChIKey of 1,6-ditert-butyl-3,8-dimethylpyrene?
The InChIKey is QTAVPYIPIMGXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30/c1-15-13-21(25(3,4)5)19-12-10-18-16(2)14-22(26(6,7)8)20-11-9-17(15)23(19)24(18)20/h9-14H,1-8H3.
What are the key properties of 1,6-ditert-butyl-3,8-dimethylpyrene?
1,6-ditert-butyl-3,8-dimethylpyrene has a molecular weight of 342.53 g/mol, XLogP of 7.80, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-ditert-butyl-3,8-dimethylpyrene is sourced from PubChem (CID 59510192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).