7-tert-butyl-1,3-dimethylpyrene

C22H22 — CID 10446723

IUPAC7-tert-butyl-1,3-dimethylpyrene
SMILESCc1cc(C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
InChIInChI=1S/C22H22/c1-13-10-14(2)19-9-7-16-12-17(22(3,4)5)11-15-6-8-18(13)21(19)20(15)16/h6-12H,1-5H3
InChIKeyXSDNSRILLLQGGW-UHFFFAOYSA-N
MW286.42 g/mol
LogP6.50
Rot. Bonds

About 7-tert-butyl-1,3-dimethylpyrene

7-tert-butyl-1,3-dimethylpyrene (PubChem CID 10446723) has the molecular formula C22H22 and a molecular weight of 286.42 g/mol. Its IUPAC name is 7-tert-butyl-1,3-dimethylpyrene.

Molecular Properties

Compound Name7-tert-butyl-1,3-dimethylpyrene
PubChem CID10446723
Molecular FormulaC22H22
Molecular Weight286.42 g/mol
Exact Mass286.17
IUPAC Name7-tert-butyl-1,3-dimethylpyrene
SMILESCc1cc(C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
InChIInChI=1S/C22H22/c1-13-10-14(2)19-9-7-16-12-17(22(3,4)5)11-15-6-8-18(13)21(19)20(15)16/h6-12H,1-5H3
InChIKeyXSDNSRILLLQGGW-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.42
LogP ≤ 56.50
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 7-tert-butyl-1,3-dimethylpyrene?
The IUPAC name of 7-tert-butyl-1,3-dimethylpyrene (CID 10446723) is 7-tert-butyl-1,3-dimethylpyrene.
What is the SMILES notation for 7-tert-butyl-1,3-dimethylpyrene?
The canonical SMILES for 7-tert-butyl-1,3-dimethylpyrene is Cc1cc(C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43.
What is the InChIKey of 7-tert-butyl-1,3-dimethylpyrene?
The InChIKey is XSDNSRILLLQGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22/c1-13-10-14(2)19-9-7-16-12-17(22(3,4)5)11-15-6-8-18(13)21(19)20(15)16/h6-12H,1-5H3.
What are the key properties of 7-tert-butyl-1,3-dimethylpyrene?
7-tert-butyl-1,3-dimethylpyrene has a molecular weight of 286.42 g/mol, XLogP of 6.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1,3-dimethylpyrene is sourced from PubChem (CID 10446723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).