2,4-ditert-butyl-6-(4-phenylphenyl)-1,2,4,5-tetrazinan-3-one

C22H30N4O — CID 59736198

IUPAC2,4-ditert-butyl-6-(4-phenylphenyl)-1,2,4,5-tetrazinan-3-one
SMILESCC(C)(C)N1NC(c2ccc(-c3ccccc3)cc2)NN(C(C)(C)C)C1=O
InChIInChI=1S/C22H30N4O/c1-21(2,3)25-20(27)26(22(4,5)6)24-19(23-25)18-14-12-17(13-15-18)16-10-8-7-9-11-16/h7-15,19,23-24H,1-6H3
InChIKeyLUHCNCPSTMSKOA-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.70
Rot. Bonds2

About 2,4-ditert-butyl-6-(4-phenylphenyl)-1,2,4,5-tetrazinan-3-one

2,4-ditert-butyl-6-(4-phenylphenyl)-1,2,4,5-tetrazinan-3-one (PubChem CID 59736198) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(4-phenylphenyl)-1,2,4,5-tetrazinan-3-one.

Molecular Properties

Compound Name2,4-ditert-butyl-6-(4-phenylphenyl)-1,2,4,5-tetrazinan-3-one
PubChem CID59736198
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name2,4-ditert-butyl-6-(4-phenylphenyl)-1,2,4,5-tetrazinan-3-one
SMILESCC(C)(C)N1NC(c2ccc(-c3ccccc3)cc2)NN(C(C)(C)C)C1=O
InChIInChI=1S/C22H30N4O/c1-21(2,3)25-20(27)26(22(4,5)6)24-19(23-25)18-14-12-17(13-15-18)16-10-8-7-9-11-16/h7-15,19,23-24H,1-6H3
InChIKeyLUHCNCPSTMSKOA-UHFFFAOYSA-N
XLogP4.70
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(4-phenylphenyl)-1,2,4,5-tetrazinan-3-one?
The IUPAC name of 2,4-ditert-butyl-6-(4-phenylphenyl)-1,2,4,5-tetrazinan-3-one (CID 59736198) is 2,4-ditert-butyl-6-(4-phenylphenyl)-1,2,4,5-tetrazinan-3-one.
What is the SMILES notation for 2,4-ditert-butyl-6-(4-phenylphenyl)-1,2,4,5-tetrazinan-3-one?
The canonical SMILES for 2,4-ditert-butyl-6-(4-phenylphenyl)-1,2,4,5-tetrazinan-3-one is CC(C)(C)N1NC(c2ccc(-c3ccccc3)cc2)NN(C(C)(C)C)C1=O.
What is the InChIKey of 2,4-ditert-butyl-6-(4-phenylphenyl)-1,2,4,5-tetrazinan-3-one?
The InChIKey is LUHCNCPSTMSKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-21(2,3)25-20(27)26(22(4,5)6)24-19(23-25)18-14-12-17(13-15-18)16-10-8-7-9-11-16/h7-15,19,23-24H,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-(4-phenylphenyl)-1,2,4,5-tetrazinan-3-one?
2,4-ditert-butyl-6-(4-phenylphenyl)-1,2,4,5-tetrazinan-3-one has a molecular weight of 366.51 g/mol, XLogP of 4.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-(4-phenylphenyl)-1,2,4,5-tetrazinan-3-one is sourced from PubChem (CID 59736198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).