2-(2-methylbutan-2-yl)-7-propan-2-ylpyrene

C24H26 — CID 143619996

IUPAC2-(2-methylbutan-2-yl)-7-propan-2-ylpyrene
SMILESCCC(C)(C)c1cc2ccc3cc(C(C)C)cc4ccc(c1)c2c34
InChIInChI=1S/C24H26/c1-6-24(4,5)21-13-18-9-7-16-11-20(15(2)3)12-17-8-10-19(14-21)23(18)22(16)17/h7-15H,6H2,1-5H3
InChIKeyZPSYYSSITUAPSG-UHFFFAOYSA-N
MW314.47 g/mol
LogP7.39
Rot. Bonds3

About 2-(2-methylbutan-2-yl)-7-propan-2-ylpyrene

2-(2-methylbutan-2-yl)-7-propan-2-ylpyrene (PubChem CID 143619996) has the molecular formula C24H26 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yl)-7-propan-2-ylpyrene.

Molecular Properties

Compound Name2-(2-methylbutan-2-yl)-7-propan-2-ylpyrene
PubChem CID143619996
Molecular FormulaC24H26
Molecular Weight314.47 g/mol
Exact Mass314.20
IUPAC Name2-(2-methylbutan-2-yl)-7-propan-2-ylpyrene
SMILESCCC(C)(C)c1cc2ccc3cc(C(C)C)cc4ccc(c1)c2c34
InChIInChI=1S/C24H26/c1-6-24(4,5)21-13-18-9-7-16-11-20(15(2)3)12-17-8-10-19(14-21)23(18)22(16)17/h7-15H,6H2,1-5H3
InChIKeyZPSYYSSITUAPSG-UHFFFAOYSA-N
XLogP7.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 57.39
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-(2-methylbutan-2-yl)-7-propan-2-ylpyrene?
The IUPAC name of 2-(2-methylbutan-2-yl)-7-propan-2-ylpyrene (CID 143619996) is 2-(2-methylbutan-2-yl)-7-propan-2-ylpyrene.
What is the SMILES notation for 2-(2-methylbutan-2-yl)-7-propan-2-ylpyrene?
The canonical SMILES for 2-(2-methylbutan-2-yl)-7-propan-2-ylpyrene is CCC(C)(C)c1cc2ccc3cc(C(C)C)cc4ccc(c1)c2c34.
What is the InChIKey of 2-(2-methylbutan-2-yl)-7-propan-2-ylpyrene?
The InChIKey is ZPSYYSSITUAPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26/c1-6-24(4,5)21-13-18-9-7-16-11-20(15(2)3)12-17-8-10-19(14-21)23(18)22(16)17/h7-15H,6H2,1-5H3.
What are the key properties of 2-(2-methylbutan-2-yl)-7-propan-2-ylpyrene?
2-(2-methylbutan-2-yl)-7-propan-2-ylpyrene has a molecular weight of 314.47 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yl)-7-propan-2-ylpyrene is sourced from PubChem (CID 143619996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).