2,7-ditert-butyl-1,8-dinitropyrene

C24H24N2O4 — CID 10363854

IUPAC2,7-ditert-butyl-1,8-dinitropyrene
SMILESCC(C)(C)c1cc2ccc3cc(C(C)(C)C)c([N+](=O)[O-])c4ccc(c1[N+](=O)[O-])c2c34
InChIInChI=1S/C24H24N2O4/c1-23(2,3)17-11-13-7-8-14-12-18(24(4,5)6)22(26(29)30)16-10-9-15(19(13)20(14)16)21(17)25(27)28/h7-12H,1-6H3
InChIKeyUZWIIJBOJDRJLF-UHFFFAOYSA-N
MW404.47 g/mol
LogP7.00
Rot. Bonds2

About 2,7-ditert-butyl-1,8-dinitropyrene

2,7-ditert-butyl-1,8-dinitropyrene (PubChem CID 10363854) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2,7-ditert-butyl-1,8-dinitropyrene.

Molecular Properties

Compound Name2,7-ditert-butyl-1,8-dinitropyrene
PubChem CID10363854
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name2,7-ditert-butyl-1,8-dinitropyrene
SMILESCC(C)(C)c1cc2ccc3cc(C(C)(C)C)c([N+](=O)[O-])c4ccc(c1[N+](=O)[O-])c2c34
InChIInChI=1S/C24H24N2O4/c1-23(2,3)17-11-13-7-8-14-12-18(24(4,5)6)22(26(29)30)16-10-9-15(19(13)20(14)16)21(17)25(27)28/h7-12H,1-6H3
InChIKeyUZWIIJBOJDRJLF-UHFFFAOYSA-N
XLogP7.00
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-butyl-1,8-dinitropyrene?
The IUPAC name of 2,7-ditert-butyl-1,8-dinitropyrene (CID 10363854) is 2,7-ditert-butyl-1,8-dinitropyrene.
What is the SMILES notation for 2,7-ditert-butyl-1,8-dinitropyrene?
The canonical SMILES for 2,7-ditert-butyl-1,8-dinitropyrene is CC(C)(C)c1cc2ccc3cc(C(C)(C)C)c([N+](=O)[O-])c4ccc(c1[N+](=O)[O-])c2c34.
What is the InChIKey of 2,7-ditert-butyl-1,8-dinitropyrene?
The InChIKey is UZWIIJBOJDRJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-23(2,3)17-11-13-7-8-14-12-18(24(4,5)6)22(26(29)30)16-10-9-15(19(13)20(14)16)21(17)25(27)28/h7-12H,1-6H3.
What are the key properties of 2,7-ditert-butyl-1,8-dinitropyrene?
2,7-ditert-butyl-1,8-dinitropyrene has a molecular weight of 404.47 g/mol, XLogP of 7.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-1,8-dinitropyrene is sourced from PubChem (CID 10363854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).