2',6'-ditert-butylspiro[1,3-dihydroperimidine-2,4'-cyclohexa-2,5-diene]-1'-one

C24H28N2O — CID 2868939

IUPAC2',6'-ditert-butylspiro[1,3-dihydroperimidine-2,4'-cyclohexa-2,5-diene]-1'-one
SMILESCC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)Nc1cccc3cccc(c13)N2
InChIInChI=1S/C24H28N2O/c1-22(2,3)16-13-24(14-17(21(16)27)23(4,5)6)25-18-11-7-9-15-10-8-12-19(26-24)20(15)18/h7-14,25-26H,1-6H3
InChIKeyAUNBJSSHPOVQPI-UHFFFAOYSA-N
MW360.50 g/mol
LogP5.90
Rot. Bonds

About 2',6'-ditert-butylspiro[1,3-dihydroperimidine-2,4'-cyclohexa-2,5-diene]-1'-one

2',6'-ditert-butylspiro[1,3-dihydroperimidine-2,4'-cyclohexa-2,5-diene]-1'-one (PubChem CID 2868939) has the molecular formula C24H28N2O and a molecular weight of 360.50 g/mol. Its IUPAC name is 2',6'-ditert-butylspiro[1,3-dihydroperimidine-2,4'-cyclohexa-2,5-diene]-1'-one.

Molecular Properties

Compound Name2',6'-ditert-butylspiro[1,3-dihydroperimidine-2,4'-cyclohexa-2,5-diene]-1'-one
PubChem CID2868939
Molecular FormulaC24H28N2O
Molecular Weight360.50 g/mol
Exact Mass360.22
IUPAC Name2',6'-ditert-butylspiro[1,3-dihydroperimidine-2,4'-cyclohexa-2,5-diene]-1'-one
SMILESCC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)Nc1cccc3cccc(c13)N2
InChIInChI=1S/C24H28N2O/c1-22(2,3)16-13-24(14-17(21(16)27)23(4,5)6)25-18-11-7-9-15-10-8-12-19(26-24)20(15)18/h7-14,25-26H,1-6H3
InChIKeyAUNBJSSHPOVQPI-UHFFFAOYSA-N
XLogP5.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2',6'-ditert-butylspiro[1,3-dihydroperimidine-2,4'-cyclohexa-2,5-diene]-1'-one?
The IUPAC name of 2',6'-ditert-butylspiro[1,3-dihydroperimidine-2,4'-cyclohexa-2,5-diene]-1'-one (CID 2868939) is 2',6'-ditert-butylspiro[1,3-dihydroperimidine-2,4'-cyclohexa-2,5-diene]-1'-one.
What is the SMILES notation for 2',6'-ditert-butylspiro[1,3-dihydroperimidine-2,4'-cyclohexa-2,5-diene]-1'-one?
The canonical SMILES for 2',6'-ditert-butylspiro[1,3-dihydroperimidine-2,4'-cyclohexa-2,5-diene]-1'-one is CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)Nc1cccc3cccc(c13)N2.
What is the InChIKey of 2',6'-ditert-butylspiro[1,3-dihydroperimidine-2,4'-cyclohexa-2,5-diene]-1'-one?
The InChIKey is AUNBJSSHPOVQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O/c1-22(2,3)16-13-24(14-17(21(16)27)23(4,5)6)25-18-11-7-9-15-10-8-12-19(26-24)20(15)18/h7-14,25-26H,1-6H3.
What are the key properties of 2',6'-ditert-butylspiro[1,3-dihydroperimidine-2,4'-cyclohexa-2,5-diene]-1'-one?
2',6'-ditert-butylspiro[1,3-dihydroperimidine-2,4'-cyclohexa-2,5-diene]-1'-one has a molecular weight of 360.50 g/mol, XLogP of 5.90, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2',6'-ditert-butylspiro[1,3-dihydroperimidine-2,4'-cyclohexa-2,5-diene]-1'-one is sourced from PubChem (CID 2868939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).