2,7-ditert-butylpyrene;ethane

C28H38 — CID 161091366

IUPAC2,7-ditert-butylpyrene;ethane
SMILESCC.CC.CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4ccc(c1)c2c34
InChIInChI=1S/C24H26.2C2H6/c1-23(2,3)19-11-15-7-9-17-13-20(24(4,5)6)14-18-10-8-16(12-19)21(15)22(17)18;2*1-2/h7-14H,1-6H3;2*1-2H3
InChIKeyUHFJZZJHMSILGD-UHFFFAOYSA-N
MW374.61 g/mol
LogP9.23
Rot. Bonds

About 2,7-ditert-butylpyrene;ethane

2,7-ditert-butylpyrene;ethane (PubChem CID 161091366) has the molecular formula C28H38 and a molecular weight of 374.61 g/mol. Its IUPAC name is 2,7-ditert-butylpyrene;ethane.

Molecular Properties

Compound Name2,7-ditert-butylpyrene;ethane
PubChem CID161091366
Molecular FormulaC28H38
Molecular Weight374.61 g/mol
Exact Mass374.30
IUPAC Name2,7-ditert-butylpyrene;ethane
SMILESCC.CC.CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4ccc(c1)c2c34
InChIInChI=1S/C24H26.2C2H6/c1-23(2,3)19-11-15-7-9-17-13-20(24(4,5)6)14-18-10-8-16(12-19)21(15)22(17)18;2*1-2/h7-14H,1-6H3;2*1-2H3
InChIKeyUHFJZZJHMSILGD-UHFFFAOYSA-N
XLogP9.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 59.23
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 2,7-ditert-butylpyrene;ethane?
The IUPAC name of 2,7-ditert-butylpyrene;ethane (CID 161091366) is 2,7-ditert-butylpyrene;ethane.
What is the SMILES notation for 2,7-ditert-butylpyrene;ethane?
The canonical SMILES for 2,7-ditert-butylpyrene;ethane is CC.CC.CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4ccc(c1)c2c34.
What is the InChIKey of 2,7-ditert-butylpyrene;ethane?
The InChIKey is UHFJZZJHMSILGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26.2C2H6/c1-23(2,3)19-11-15-7-9-17-13-20(24(4,5)6)14-18-10-8-16(12-19)21(15)22(17)18;2*1-2/h7-14H,1-6H3;2*1-2H3.
What are the key properties of 2,7-ditert-butylpyrene;ethane?
2,7-ditert-butylpyrene;ethane has a molecular weight of 374.61 g/mol, XLogP of 9.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butylpyrene;ethane is sourced from PubChem (CID 161091366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).